Move more CMake configurations to own files (ae59ffe8) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+8 −474

Original line number	Diff line number	Diff line
		@@ -498,480 +498,14 @@ endif()
		# packages which selectively include variants based on enabled styles
		# e.g. accelerator packages
		######################################################################
		if(PKG_CORESHELL)
		set(CORESHELL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/CORESHELL)
		set(CORESHELL_SOURCES)
		set_property(GLOBAL PROPERTY "CORESHELL_SOURCES" "${CORESHELL_SOURCES}")

		# detects styles which have a CORESHELL version
		RegisterStylesExt(${CORESHELL_SOURCES_DIR} cs CORESHELL_SOURCES)

		get_property(CORESHELL_SOURCES GLOBAL PROPERTY CORESHELL_SOURCES)

		list(APPEND LIB_SOURCES ${CORESHELL_SOURCES})
		include_directories(${CORESHELL_SOURCES_DIR})
		endif()

		# Fix qeq/fire requires MANYBODY (i.e. COMB and COMB3) to be installed
		if(PKG_QEQ)
		set(QEQ_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/QEQ)
		file(GLOB QEQ_HEADERS ${QEQ_SOURCES_DIR}/fix*.h)
		file(GLOB QEQ_SOURCES ${QEQ_SOURCES_DIR}/fix*.cpp)

		if(NOT PKG_MANYBODY)
		list(REMOVE_ITEM QEQ_HEADERS ${QEQ_SOURCES_DIR}/fix_qeq_fire.h)
		list(REMOVE_ITEM QEQ_SOURCES ${QEQ_SOURCES_DIR}/fix_qeq_fire.cpp)
		endif()
		set_property(GLOBAL PROPERTY "QEQ_SOURCES" "${QEQ_SOURCES}")

		foreach(MY_HEADER ${QEQ_HEADERS})
		AddStyleHeader(${MY_HEADER} FIX)
		endforeach()

		get_property(QEQ_SOURCES GLOBAL PROPERTY QEQ_SOURCES)
		list(APPEND LIB_SOURCES ${QEQ_SOURCES})
		include_directories(${QEQ_SOURCES_DIR})
		endif()

		if(PKG_USER-OMP)
		set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP)
		set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp
		${USER-OMP_SOURCES_DIR}/thr_omp.cpp
		${USER-OMP_SOURCES_DIR}/fix_omp.cpp
		${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp
		${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp
		${USER-OMP_SOURCES_DIR}/domain_omp.cpp)
		add_definitions(-DLMP_USER_OMP)
		set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}")

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

		get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES)

		# manually add package dependent source files from USER-OMP that do not provide styles

		if(PKG_ASPHERE)
		list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_nh_asphere_omp.cpp)
		endif()

		if(PKG_RIGID)
		list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_rigid_nh_omp.cpp)
		endif()

		if(PKG_USER-REAXC)
		list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/reaxc_bond_orders_omp.cpp
		${USER-OMP_SOURCES_DIR}/reaxc_hydrogen_bonds_omp.cpp
		${USER-OMP_SOURCES_DIR}/reaxc_nonbonded_omp.cpp
		${USER-OMP_SOURCES_DIR}/reaxc_bonds_omp.cpp
		${USER-OMP_SOURCES_DIR}/reaxc_init_md_omp.cpp
		${USER-OMP_SOURCES_DIR}/reaxc_torsion_angles_omp.cpp
		${USER-OMP_SOURCES_DIR}/reaxc_forces_omp.cpp
		${USER-OMP_SOURCES_DIR}/reaxc_multi_body_omp.cpp
		${USER-OMP_SOURCES_DIR}/reaxc_valence_angles_omp.cpp)
		endif()

		list(APPEND LIB_SOURCES ${USER-OMP_SOURCES})
		include_directories(${USER-OMP_SOURCES_DIR})
		endif()

		# Fix rigid/meso requires RIGID to be installed
		if(PKG_USER-SDPD)
		set(USER-SDPD_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-SDPD)

		get_property(hlist GLOBAL PROPERTY FIX)
		if(NOT PKG_RIGID)
		list(REMOVE_ITEM hlist ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.h)
		list(REMOVE_ITEM LIB_SOURCES ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.cpp)
		endif()
		set_property(GLOBAL PROPERTY FIX "${hlist}")

		include_directories(${USER-SDPD_SOURCES_DIR})
		endif()

		if(PKG_KOKKOS)
		set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
		set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
		add_definitions(-DLMP_KOKKOS)
		add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR})

		set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src
		${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src
		${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src
		${LAMMPS_LIB_KOKKOS_BIN_DIR})
		include_directories(${Kokkos_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS kokkos)

		set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS)
		set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp)

		if(PKG_KSPACE)
		list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp)
		endif()

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

		# detects styles which have KOKKOS version
		RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES)

		# register kokkos-only styles
		RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h)
		RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h)

		if(PKG_USER-DPD)
		get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)
		list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.cpp)
		RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.h)
		set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")
		endif()

		get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)

		list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES})
		include_directories(${KOKKOS_PKG_SOURCES_DIR})
		endif()

		if(PKG_OPT)
		set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT)
		set(OPT_SOURCES)
		set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}")

		# detects styles which have OPT version
		RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES)

		get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES)

		list(APPEND LIB_SOURCES ${OPT_SOURCES})
		include_directories(${OPT_SOURCES_DIR})
		endif()

		if(PKG_USER-INTEL)
		include(CheckIncludeFile)
		check_include_file(immintrin.h FOUND_IMMINTRIN)
		if(NOT FOUND_IMMINTRIN)
		message(FATAL_ERROR "immintrin.h header not found, Intel package won't work without it")
		endif()

		add_definitions(-DLMP_USER_INTEL)

		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}")
		endif()
		else()
		message(WARNING "USER-INTEL gives best performance with Intel compilers")
		endif()

		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()

		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()

		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()
		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xHost")
		endif()
		include(CheckCXXCompilerFlag)
		foreach(_FLAG -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high -qno-offload -fno-alias -ansi-alias -restrict)
		check_cxx_compiler_flag("${__FLAG}" COMPILER_SUPPORTS${_FLAG})
		if(COMPILER_SUPPORTS${_FLAG})
		add_compile_options(${_FLAG})
		endif()
		endforeach()
		else()
		add_compile_options(-O3 -ffast-math)
		endif()
		endif()

		# collect sources
		set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL)
		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}/nbin_intel.cpp
		${USER-INTEL_SOURCES_DIR}/npair_intel.cpp)

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

		get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)
		if(PKG_KSPACE)
		list(APPEND USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp)
		RegisterIntegrateStyle(${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.h)
		endif()

		list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES})
		include_directories(${USER-INTEL_SOURCES_DIR})
		endif()

		if(PKG_GPU)
		if (CMAKE_VERSION VERSION_LESS "3.1")
		message(FATAL_ERROR "For the GPU package you need at least cmake-3.1")
		endif()
		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(GPU_API_VALUES opencl cuda)
		set_property(CACHE GPU_API PROPERTY STRINGS ${GPU_API_VALUES})
		validate_option(GPU_API GPU_API_VALUES)
		string(TOUPPER ${GPU_API} GPU_API)

		set(GPU_PREC "mixed" CACHE STRING "LAMMPS GPU precision")
		set(GPU_PREC_VALUES double mixed single)
		set_property(CACHE GPU_PREC PROPERTY STRINGS ${GPU_PREC_VALUES})
		validate_option(GPU_PREC GPU_PREC_VALUES)
		string(TOUPPER ${GPU_PREC} GPU_PREC)

		if(GPU_PREC STREQUAL "DOUBLE")
		set(GPU_PREC_SETTING "DOUBLE_DOUBLE")
		elseif(GPU_PREC STREQUAL "MIXED")
		set(GPU_PREC_SETTING "SINGLE_DOUBLE")
		elseif(GPU_PREC STREQUAL "SINGLE")
		set(GPU_PREC_SETTING "SINGLE_SINGLE")
		endif()

		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 "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.")
		endif()
		option(CUDPP_OPT "Enable CUDPP_OPT" ON)
		option(CUDA_MPS_SUPPORT "Enable tweaks to support CUDA Multi-process service (MPS)" OFF)
		if(CUDA_MPS_SUPPORT)
		set(GPU_CUDA_MPS_FLAGS "-DCUDA_PROXY")
		endif()

		set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)")

		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)

		cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)

		if(CUDPP_OPT)
		cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
		file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp)
		file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu)
		endif()

		# build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
		# --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
		set(GPU_CUDA_GENCODE "-arch=${GPU_ARCH} ")
		# Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0
		if((CUDA_VERSION VERSION_GREATER "3.1") AND (CUDA_VERSION VERSION_LESS "9.0"))
		string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_20,code=[sm_20,compute_20] ")
		endif()
		# Kepler (GPU Arch 3.x) is supported by CUDA 5 and later
		if(CUDA_VERSION VERSION_GREATER "4.9")
		string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35] ")
		endif()
		# Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
		if(CUDA_VERSION VERSION_GREATER "5.9")
		string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] ")
		endif()
		# Pascal (GPU Arch 6.x) is supported by CUDA 8 and later
		if(CUDA_VERSION VERSION_GREATER "7.9")
		string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] ")
		endif()
		# Volta (GPU Arch 7.0) is supported by CUDA 9 and later
		if(CUDA_VERSION VERSION_GREATER "8.9")
		string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_70,code=[sm_70,compute_70] ")
		endif()
		# Turing (GPU Arch 7.5) is supported by CUDA 10 and later
		if(CUDA_VERSION VERSION_GREATER "9.9")
		string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_75,code=[sm_75,compute_75] ")
		endif()

		cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS
		-DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DNV_KERNEL -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING})

		cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS ${CUDA_REQUEST_PIC}
		-DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING})

		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 GPU_LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h)
		endforeach()
		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_SETTING} -DMPI_GERYON -DUCL_NO_EXIT ${GPU_CUDA_MPS_FLAGS})
		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(OCL_TUNE_VALUES intel fermi kepler cypress generic)
		set_property(CACHE OCL_TUNE PROPERTY STRINGS ${OCL_TUNE_VALUES})
		validate_option(OCL_TUNE OCL_TUNE_VALUES)
		string(TOUPPER ${OCL_TUNE} OCL_TUNE)

		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
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.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)
		GenerateOpenCLHeader(re_squared ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu)
		GenerateOpenCLHeader(re_squared_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu)
		GenerateOpenCLHeader(tersoff ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu)
		GenerateOpenCLHeader(tersoff_zbl ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu)
		GenerateOpenCLHeader(tersoff_mod ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu)

		list(APPEND GPU_LIB_SOURCES
		${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_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_SETTING} -D${OCL_TUNE}_OCL -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()
		include(Packages/CORESHELL)
		include(Packages/QEQ)
		include(Packages/USER-OMP)
		include(Packages/USER-SDPD)
		include(Packages/KOKKOS)
		include(Packages/OPT)
		include(Packages/USER-INTEL)
		include(Packages/GPU)

		######################################################
		# Generate style headers based on global list of

cmake/Modules/Packages/CORESHELL.cmake

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		if(PKG_CORESHELL)
		set(CORESHELL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/CORESHELL)
		set(CORESHELL_SOURCES)
		set_property(GLOBAL PROPERTY "CORESHELL_SOURCES" "${CORESHELL_SOURCES}")

		# detects styles which have a CORESHELL version
		RegisterStylesExt(${CORESHELL_SOURCES_DIR} cs CORESHELL_SOURCES)

		get_property(CORESHELL_SOURCES GLOBAL PROPERTY CORESHELL_SOURCES)

		list(APPEND LIB_SOURCES ${CORESHELL_SOURCES})
		include_directories(${CORESHELL_SOURCES_DIR})
		endif()

cmake/Modules/Packages/GPU.cmake

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cmake/Modules/Packages/KOKKOS.cmake

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cmake/Modules/Packages/OPT.cmake

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		if(PKG_OPT)
		set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT)
		set(OPT_SOURCES)
		set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}")

		# detects styles which have OPT version
		RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES)

		get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES)

		list(APPEND LIB_SOURCES ${OPT_SOURCES})
		include_directories(${OPT_SOURCES_DIR})
		endif()

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