Merge branch 'master' into master (b0b67ca6) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+281 −105

Original line number	Diff line number	Diff line
		@@ -6,8 +6,8 @@ cmake_minimum_required(VERSION 3.1)

		project(lammps)
		set(SOVERSION 0)
		set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src)
		set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib)
		set(LAMMPS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../src)
		set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib)
		set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib)

		#To not conflict with old Makefile build system, we build everything here
		@@ -16,20 +16,18 @@ file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)
		list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES})

		# Cmake modules/macros are in a subdirectory to keep this file cleaner
		set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/Modules)
		set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/Modules)

		if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
		#release comes with -O3 by default
		set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
		endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)

		foreach(STYLE_FILE style_angle.h style_atom.h style_body.h style_bond.h style_command.h style_compute.h style_dihedral.h style_dump.h
		style_fix.h style_improper.h style_integrate.h style_kspace.h style_minimize.h style_nbin.h style_npair.h style_nstencil.h
		style_ntopo.h style_pair.h style_reader.h style_region.h)
		if(EXISTS ${LAMMPS_SOURCE_DIR}/${STYLE_FILE})
		message(FATAL_ERROR "There is a ${STYLE_FILE} in ${LAMMPS_SOURCE_DIR}, please clean up the source directory first")
		# remove any style headers in the src dir
		file(GLOB SRC_STYLE_FILES ${LAMMPS_SOURCE_DIR}/style_*.h)
		if(SRC_STYLE_FILES)
		file(REMOVE ${SRC_STYLE_FILES})
		endif()
		endforeach()

		enable_language(CXX)

		@@ -39,14 +37,22 @@ enable_language(CXX)
		#####################################################################
		include(CheckCCompilerFlag)

		if (${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel")
		set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
		endif()

		########################################################################
		# User input options #
		########################################################################
		option(BUILD_SHARED_LIBS "Build shared libs" OFF)
		option(INSTALL_LIB "Install lammps library and header" ON)
		if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg
		set(CMAKE_POSITION_INDEPENDENT_CODE ON)
		endif()
		include(GNUInstallDirs)

		set(LAMMPS_LINK_LIBS)
		set(LAMMPS_DEPS)
		set(LAMMPS_API_DEFINES)
		option(ENABLE_MPI "Build MPI version" OFF)
		if(ENABLE_MPI)
		find_package(MPI REQUIRED)
		@@ -58,13 +64,15 @@ if(ENABLE_MPI)
		endif()
		else()
		file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
		list(APPEND LIB_SOURCES ${MPI_SOURCES})
		add_library(mpi_stubs STATIC ${MPI_SOURCES})
		include_directories(${LAMMPS_SOURCE_DIR}/STUBS)
		list(APPEND LAMMPS_LINK_LIBS mpi_stubs)
		endif()

		set(LAMMPS_SIZE_LIMIT "LAMMPS_SMALLBIG" CACHE STRING "Lammps size limit")
		set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS LAMMPS_SMALLBIG LAMMPS_BIGBIG LAMMPS_SMALLSMALL)
		add_definitions(-D${LAMMPS_SIZE_LIMIT})
		set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -D${LAMMPS_SIZE_LIMIT}")

		set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS")
		add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
		@@ -72,6 +80,13 @@ add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
		option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF)
		if(LAMMPS_EXCEPTIONS)
		add_definitions(-DLAMMPS_EXCEPTIONS)
		set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_EXCEPTIONS")
		endif()

		set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary and liblammps (WON'T enable any features automatically")
		mark_as_advanced(LAMMPS_MACHINE)
		if(LAMMPS_MACHINE)
		set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}")
		endif()

		option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)
		@@ -85,12 +100,12 @@ option(ENABLE_ALL "Build all default packages" OFF)
		set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR
		KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ
		REAX REPLICA RIGID SHOCK SNAP SRD)
		set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS
		USER-ATC USER-AWPMD USER-CGDNA
		set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE
		USER-ATC USER-AWPMD USER-CGDNA USER-MESO
		USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF
		USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC
		USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD
		USER-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP USER-QMMM)
		USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM)
		set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)
		foreach(PKG ${DEFAULT_PACKAGES})
		option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL})
		@@ -120,8 +135,10 @@ endif()
		######################################################
		# packages with special compiler needs or external libs
		######################################################
		if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM)
		if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM OR ENABLE_LATTE)
		enable_language(Fortran)
		include(CheckFortranCompilerFlag)
		check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE)
		endif()

		if(ENABLE_KOKKOS OR ENABLE_MSCG)
		@@ -156,18 +173,22 @@ endif()
		if(ENABLE_MISC)
		option(LAMMPS_XDR "include XDR compatibility files for doing particle dumps in XTC format" OFF)
		if(LAMMPS_XDR)
		add_definitions(-DLAMMPS_XDR)
		add_definitions(-DLAMMPS_XDR) # for liblammps
		endif()
		endif()

		if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP)
		if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP OR ENABLE_LATTE)
		find_package(LAPACK)
		if(LAPACK_FOUND)
		list(APPEND LAMMPS_LINK_LIBS ${LAPACK_LIBRARIES})
		else()
		if(NOT LAPACK_FOUND)
		enable_language(Fortran)
		file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.f)
		list(APPEND LIB_SOURCES ${LAPACK_SOURCES})
		add_library(linalg STATIC ${LAPACK_SOURCES})
		include(CheckFortranCompilerFlag)
		check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE)
		if(FC_HAS_NO_SECOND_UNDERSCORE)
		target_compile_options(linalg PRIVATE -fno-second-underscore)
		endif()
		set(LAPACK_LIBRARIES linalg)
		endif()
		endif()

		@@ -182,7 +203,7 @@ if(ENABLE_PYTHON)
		-c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))"
		OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE)
		endif()
		install(FILES ${CMAKE_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR})
		install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR})
		if(NOT BUILD_SHARED_LIBS)
		message(FATAL_ERROR "Python package need lammps to be build shared, use -DBUILD_SHARED_LIBS=ON")
		endif()
		@@ -221,8 +242,29 @@ if(ENABLE_VORONOI)
		list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES})
		endif()

		if(ENABLE_LATTE)
		find_package(LATTE QUIET)
		if(NOT LATTE_FOUND)
		message(STATUS "LATTE not found - we will build our own")
		include(ExternalProject)
		ExternalProject_Add(latte_build
		URL https://github.com/lanl/LATTE/archive/v1.0.1.tar.gz
		URL_MD5 5137e28cb1a64444bd571c98c98a6eee
		SOURCE_SUBDIR cmake
		CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> -DCMAKE_POSITION_INDEPENDENT_CODE=${CMAKE_POSITION_INDEPENDENT_CODE}
		)
		ExternalProject_get_property(latte_build INSTALL_DIR)
		set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a)
		list(APPEND LAMMPS_DEPS latte_build)
		endif()
		list(APPEND LAMMPS_LINK_LIBS ${LATTE_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
		endif()

		if(ENABLE_USER-MOLFILE)
		list(APPEND LAMMPS_LINK_LIBS ${CMAKE_DL_LIBS})
		add_library(molfile INTERFACE)
		target_include_directories(molfile INTERFACE ${LAMMPS_LIB_SOURCE_DIR}/molfile)
		target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
		list(APPEND LAMMPS_LINK_LIBS molfile)
		endif()

		if(ENABLE_USER-NETCDF)
		@@ -239,7 +281,7 @@ endif()

		if(ENABLE_USER-QUIP)
		find_package(QUIP REQUIRED)
		list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
		list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
		endif()

		if(ENABLE_USER-QMMM)
		@@ -248,17 +290,6 @@ if(ENABLE_USER-QMMM)
		list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
		endif()

		if(ENABLE_USER-AWPMD)
		include_directories(${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact
		${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
		endif()

		if(ENABLE_USER-H5MD)
		find_package(HDF5 REQUIRED)
		list(APPEND LAMMPS_LINK_LIBS ${HDF5_LIBRARIES})
		include_directories(${HDF5_INCLUDE_DIRS} ${LAMMPS_LIB_SOURCE_DIR}/h5md/include)
		endif()

		if(ENABLE_USER-VTK)
		find_package(VTK REQUIRED NO_MODULE)
		include(${VTK_USE_FILE})
		@@ -289,13 +320,11 @@ if(ENABLE_MSCG)
		WORKING_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/mscg)
		endif()
		file(GLOB MSCG_SOURCES ${LAMMPS_LIB_MSCG_BIN_DIR}/*.cpp)
		list(APPEND LIB_SOURCES ${MSCG_SOURCES})
		foreach(MSCG_SOURCE ${MSCG_SOURCES})
		set_property(SOURCE ${MSCG_SOURCE} APPEND PROPERTY COMPILE_DEFINITIONS
		DIMENSION=3 _exclude_gromacs=1)
		endforeach()
		include_directories(${LAMMPS_LIB_MSCG_BIN_DIR} ${GSL_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES})
		add_library(mscg STATIC ${MSCG_SOURCES})
		list(APPEND LAMMPS_LINK_LIBS mscg)
		target_compile_options(mscg PRIVATE -DDIMENSION=3 -D_exclude_gromacs=1)
		target_include_directories(mscg PUBLIC ${LAMMPS_LIB_MSCG_BIN_DIR})
		target_link_libraries(mscg ${GSL_LIBRARIES} ${LAPACK_LIBRARIES})
		endif()

		########################################################################
		@@ -330,13 +359,27 @@ RegisterStyles(${LAMMPS_SOURCE_DIR})
		# add sources of enabled packages
		############################################
		foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES})
		if(ENABLE_${PKG})
		set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})

		# ignore PKG files which were manually installed in src folder
		# headers are ignored during RegisterStyles
		file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp)
		file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/*.h)

		foreach(PKG_FILE in ${${PKG}_SOURCES})
		get_filename_component(FNAME ${PKG_FILE} NAME)
		list(REMOVE_ITEM LIB_SOURCES ${LAMMPS_SOURCE_DIR}/${FNAME})
		endforeach()

		foreach(PKG_FILE in ${${PKG}_HEADERS})
		get_filename_component(FNAME ${PKG_FILE} NAME)
		DetectAndRemovePackageHeader(${LAMMPS_SOURCE_DIR}/${FNAME})
		endforeach()

		if(ENABLE_${PKG})
		# detects styles in package and adds them to global list
		RegisterStyles(${${PKG}_SOURCES_DIR})

		file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp)
		list(APPEND LIB_SOURCES ${${PKG}_SOURCES})
		include_directories(${${PKG}_SOURCES_DIR})
		endif()
		@@ -346,16 +389,52 @@ endforeach()
		# add lib sources of (simple) enabled packages
		############################################
		foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
		USER-MOLFILE USER-QMMM)
		USER-QMMM)
		if(ENABLE_${SIMPLE_LIB})
		string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}")
		string(TOLOWER "${SIMPLE_LIB}" INC_DIR)
		file(GLOB_RECURSE ${SIMPLE_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.F
		${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/.c ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/.cpp)
		list(APPEND LIB_SOURCES ${${SIMPLE_LIB}_SOURCES})
		include_directories(${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR})
		string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}")
		string(TOLOWER "${PKG_LIB}" PKG_LIB)
		file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.F
		${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/.c ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/.cpp)
		add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
		list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
		if(PKG_LIB STREQUAL awpmd)
		target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
		elseif(PKG_LIB STREQUAL h5md)
		target_include_directories(h5md PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/h5md/include)
		else()
		target_include_directories(${PKG_LIB} PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB})
		endif()
		endif()
		endforeach()

		if(ENABLE_USER-AWPMD)
		target_link_libraries(awpmd ${LAPACK_LIBRARIES})
		endif()

		if(ENABLE_USER-ATC)
		target_link_libraries(atc ${LAPACK_LIBRARIES})
		endif()

		if(ENABLE_USER-H5MD)
		find_package(HDF5 REQUIRED)
		target_link_libraries(h5md ${HDF5_LIBRARIES})
		target_include_directories(h5md PRIVATE ${HDF5_INCLUDE_DIRS})
		endif()

		if(ENABLE_MEAM AND FC_HAS_NO_SECOND_UNDERSCORE)
		foreach(FSRC ${meam_SOURCES})
		string(REGEX REPLACE "^.*\\." "" FEXT "${FSRC}")
		list(FIND CMAKE_Fortran_SOURCE_FILE_EXTENSIONS "${FEXT}" FINDEX)
		if(FINDEX GREATER -1)
		set_property(SOURCE ${FSRC} APPEND PROPERTY COMPILE_FLAGS "-fno-second-underscore")
		endif()
		endforeach()
		endif()

		if(ENABLE_REAX AND FC_HAS_NO_SECOND_UNDERSCORE)
		target_compile_options(reax PRIVATE -fno-second-underscore)
		endif()


		######################################################################
		# packages which selectively include variants based on enabled styles
		@@ -453,57 +532,125 @@ if(ENABLE_USER-INTEL)
		endif()

		if(ENABLE_GPU)
		set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
		set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h
		${GPU_SOURCES_DIR}/fix_gpu.h
		${GPU_SOURCES_DIR}/fix_gpu.cpp)

		set(GPU_API "OpenCL" CACHE STRING "API used by GPU package")
		set_property(CACHE GPU_API PROPERTY STRINGS OpenCL CUDA)

		set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "LAMMPS GPU precision size")
		set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE)

		file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp)
		file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)

		if(GPU_API STREQUAL "CUDA")
		find_package(CUDA REQUIRED)
		find_program(BIN2C bin2c)
		if(NOT BIN2C)
		message(FATAL_ERROR "Couldn't find bin2c, use -DBIN2C helping cmake to find it.")
		endif()
		include_directories(${CUDA_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
		set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "Lammps gpu precision size")
		set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE)
		add_definitions(-D_${GPU_PREC})
		add_definitions(-DNV_KERNEL -DUCL_CUDADR)
		option(CUDPP_OPT "Enable CUDPP_OPT" ON)

		set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
		set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h)

		set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
		set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture")
		set_property(CACHE GPU_ARCH PROPERTY STRINGS sm_10 sm_20 sm_30 sm_60)

		# detects styles which have GPU version
		RegisterStylesExt(${GPU_SOURCES_DIR} opt GPU_SOURCES)
		file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/.cu)
		list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)

		get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)
		cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)

		file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp)
		file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/.cu ${CMAKE_SOURCE_DIR}/gpu/.cu)
		file(GLOB_RECURSE GPU_NOT_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
		list(REMOVE_ITEM GPU_LIB_CU ${GPU_NOT_LIB_CU})
		include_directories(${GPU_SOURCES_DIR} ${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
		if(CUDPP_OPT)
		include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
		add_definitions(-DCUDPP_OPT)
		cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
		file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cpp)
		file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cu)
		endif()
		cuda_compile(GPU_OBJS ${GPU_LIB_CU} ${GPU_LIB_CUDPP_CU} OPTIONS $<$<BOOL:${BUILD_SHARED_LIBS}>:-Xcompiler=-fPIC>)
		file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
		foreach(CU_OBJ ${GPU_OBJS})

		cuda_compile_cubin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS
		-DUNIX -O3 -Xptxas -v --use_fast_math -DNV_KERNEL -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC})

		cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS $<$<BOOL:${BUILD_SHARED_LIBS}>:-Xcompiler=-fPIC>
		-DUNIX -O3 -Xptxas -v --use_fast_math -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC})

		foreach(CU_OBJ ${GPU_GEN_OBJS})
		get_filename_component(CU_NAME ${CU_OBJ} NAME_WE)
		string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}")
		add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
		COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
		DEPENDS ${CU_OBJ}
		COMMENT "Generating ${CU_NAME}_cubin.h")
		list(APPEND LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h)
		if(${CU_NAME} STREQUAL "pppm_d") #pppm_d doesn't get linked into the lib
		set(CU_FORBIDDEN_OBJ "${CU_OBJ}")
		endif()
		list(APPEND GPU_LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h)
		endforeach()
		list(REMOVE_ITEM GPU_OBJS "${CU_FORBIDDEN_OBJ}")
		list(APPEND LIB_SOURCES ${GPU_SOURCES} ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
		set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h")


		add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
		target_link_libraries(gpu ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
		target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
		target_compile_definitions(gpu PRIVATE -D_${GPU_PREC} -DMPI_GERYON -DUCL_NO_EXIT)
		if(CUDPP_OPT)
		target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
		target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
		endif()

		list(APPEND LAMMPS_LINK_LIBS gpu)

		add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
		target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
		target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
		target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})


		elseif(GPU_API STREQUAL "OpenCL")
		find_package(OpenCL REQUIRED)
		set(OCL_TUNE "GENERIC" CACHE STRING "OpenCL Device Tuning")
		set_property(CACHE OCL_TUNE PROPERTY STRINGS INTEL FERMI KEPLER CYPRESS GENERIC)

		include(OpenCLUtils)
		set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)

		file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu)
		list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu)

		foreach(GPU_KERNEL ${GPU_LIB_CU})
		get_filename_component(basename ${GPU_KERNEL} NAME_WE)
		string(SUBSTRING ${basename} 4 -1 KERNEL_NAME)
		GenerateOpenCLHeader(${KERNEL_NAME} ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h ${OCL_COMMON_HEADERS} ${GPU_KERNEL})
		list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h)
		endforeach()

		GenerateOpenCLHeader(gayberne ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu)
		GenerateOpenCLHeader(gayberne_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu)
		list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h)

		add_library(gpu STATIC ${GPU_LIB_SOURCES})
		target_link_libraries(gpu ${OpenCL_LIBRARIES})
		target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu ${OpenCL_INCLUDE_DIRS})
		target_compile_definitions(gpu PRIVATE -D_${GPU_PREC} -DMPI_GERYON -DUCL_NO_EXIT)
		target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)

		list(APPEND LAMMPS_LINK_LIBS gpu)

		add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
		target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL)
		target_link_libraries(ocl_get_devices PRIVATE ${OpenCL_LIBRARIES})
		target_include_directories(ocl_get_devices PRIVATE ${OpenCL_INCLUDE_DIRS})
		endif()

		# GPU package
		FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX)

		set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")

		# detects styles which have GPU version
		RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)

		get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)

		list(APPEND LIB_SOURCES ${GPU_SOURCES})
		include_directories(${GPU_SOURCES_DIR})
		endif()

		######################################################
		@@ -522,19 +669,24 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR})
		############################################
		add_library(lammps ${LIB_SOURCES})
		target_link_libraries(lammps ${LAMMPS_LINK_LIBS})
		if(LAMMPS_DEPS)
		add_dependencies(lammps ${LAMMPS_DEPS})
		endif()
		set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE})
		if(BUILD_SHARED_LIBS)
		set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
		if(INSTALL_LIB)
		install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
		install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
		elseif(BUILD_SHARED_LIBS)
		message(FATAL_ERROR "Shared library has to be installed, use -DINSTALL_LIB=ON to install lammps with a library")
		install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
		configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc @ONLY)
		install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
		endif()

		add_executable(lmp ${LMP_SOURCES})
		target_link_libraries(lmp lammps)
		set_target_properties(lmp PROPERTIES OUTPUT_NAME lmp${LAMMPS_MACHINE})
		install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
		if(ENABLE_TESTING)
		add_test(ShowHelp ${CMAKE_CURRENT_BINARY_DIR}/lmp -help)
		add_test(ShowHelp lmp${LAMMPS_MACHINE} -help)
		endif()

		##################################
		@@ -545,3 +697,27 @@ foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES} ${ACCEL_PACKAGES})
		message(STATUS "Building package: ${PKG}")
		endif()
		endforeach()

		string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
		message(STATUS "<<< Build configuration >>>
		Build type ${CMAKE_BUILD_TYPE}
		Install path ${CMAKE_INSTALL_PREFIX}
		Compilers and Flags:
		C++ Compiler ${CMAKE_CXX_COMPILER}
		Type ${CMAKE_CXX_COMPILER_ID}
		C++ Flags ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}")
		get_property(LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES)
		if(LANGUAGES MATCHES ".Fortran.")
		message(STATUS "Fortran Compiler ${CMAKE_Fortran_COMPILER}
		Type ${CMAKE_Fortran_COMPILER_ID}
		Fortran Flags ${CMAKE_Fortran_FLAGS} ${CMAKE_Fortran_FLAGS_${BTYPE}}")
		endif()
		message(STATUS "Linker flags:
		Executable ${CMAKE_EXE_LINKER_FLAGS}")
		if(BUILD_SHARED_LIBS)
		message(STATUS "Shared libries ${CMAKE_SHARED_LINKER_FLAGS}")
		else()
		message(STATUS "Static libries ${CMAKE_STATIC_LINKER_FLAGS}")
		endif()
		message(STATUS "Link libraries: ${LAMMPS_LINK_LIBS}")

cmake/Modules/FindLATTE.cmake

0 → 100644

+18 −0

Original line number	Diff line number	Diff line
		# - Find latte
		# Find the native LATTE libraries.
		#
		# LATTE_LIBRARIES - List of libraries when using latte.
		# LATTE_FOUND - True if latte found.
		#

		find_library(LATTE_LIBRARY NAMES latte)

		set(LATTE_LIBRARIES ${LATTE_LIBRARY})

		include(FindPackageHandleStandardArgs)
		# handle the QUIETLY and REQUIRED arguments and set LATTE_FOUND to TRUE
		# if all listed variables are TRUE

		find_package_handle_standard_args(LATTE DEFAULT_MSG LATTE_LIBRARY)

		mark_as_advanced(LATTE_LIBRARY)

cmake/Modules/OpenCLUtils.cmake

0 → 100644

+18 −0

Original line number	Diff line number	Diff line
		function(GenerateOpenCLHeader varname outfile files)
		message("Creating ${outfile}...")
		file(WRITE ${outfile} "const char * ${varname} = \n")
		math(EXPR ARG_END "${ARGC}-1")

		foreach(IDX RANGE 2 ${ARG_END})
		list(GET ARGV ${IDX} filename)
		file(READ ${filename} content)
		string(REGEX REPLACE "\\s//[^\n]\n" "" content "${content}")
		string(REGEX REPLACE "\\\\" "\\\\\\\\" content "${content}")
		string(REGEX REPLACE "\"" "\\\\\"" content "${content}")
		string(REGEX REPLACE "([^\n]+)\n" "\"\\1\\\\n\"\n" content "${content}")
		string(REGEX REPLACE "\n+" "\n" content "${content}")
		file(APPEND ${outfile} "${content}")
		endforeach()

		file(APPEND ${outfile} ";\n")
		endfunction(GenerateOpenCLHeader)

cmake/Modules/StyleHeaderUtils.cmake

+29 −0

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cmake/README→cmake/README.md

+0 −0

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