cmake: make more include files consistent
This commit is contained in:
Christoph Junghans
@ -498,14 +498,11 @@ endif()
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# packages which selectively include variants based on enabled styles
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# e.g. accelerator packages
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######################################################################
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include(Packages/CORESHELL)
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include(Packages/QEQ)
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include(Packages/USER-OMP)
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include(Packages/USER-SDPD)
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include(Packages/KOKKOS)
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include(Packages/OPT)
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include(Packages/USER-INTEL)
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include(Packages/GPU)
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foreach(PKG_WITH_INCL CORESHELL QEQ USER-OMP USER-SDPD KOKKOS OPT USER-INTEL GPU)
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if(PKG_${PKG_WITH_INCL})
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include(Packages/${_PKG_INCL})
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endif()
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endforeach()
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######################################################################
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# the windows version of LAMMPS requires a couple extra libraries
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@ -1,13 +1,11 @@
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if(PKG_CORESHELL)
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set(CORESHELL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/CORESHELL)
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set(CORESHELL_SOURCES)
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set_property(GLOBAL PROPERTY "CORESHELL_SOURCES" "${CORESHELL_SOURCES}")
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set(CORESHELL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/CORESHELL)
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set(CORESHELL_SOURCES)
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set_property(GLOBAL PROPERTY "CORESHELL_SOURCES" "${CORESHELL_SOURCES}")
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# detects styles which have a CORESHELL version
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RegisterStylesExt(${CORESHELL_SOURCES_DIR} cs CORESHELL_SOURCES)
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# detects styles which have a CORESHELL version
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RegisterStylesExt(${CORESHELL_SOURCES_DIR} cs CORESHELL_SOURCES)
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get_property(CORESHELL_SOURCES GLOBAL PROPERTY CORESHELL_SOURCES)
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get_property(CORESHELL_SOURCES GLOBAL PROPERTY CORESHELL_SOURCES)
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target_sources(lammps PRIVATE ${CORESHELL_SOURCES})
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target_include_directories(lammps PRIVATE ${CORESHELL_SOURCES_DIR})
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endif()
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target_sources(lammps PRIVATE ${CORESHELL_SOURCES})
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target_include_directories(lammps PRIVATE ${CORESHELL_SOURCES_DIR})
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@ -1,197 +1,195 @@
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if(PKG_GPU)
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set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
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set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h
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${GPU_SOURCES_DIR}/fix_gpu.h
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${GPU_SOURCES_DIR}/fix_gpu.cpp)
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set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
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set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h
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${GPU_SOURCES_DIR}/fix_gpu.h
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${GPU_SOURCES_DIR}/fix_gpu.cpp)
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set(GPU_API "opencl" CACHE STRING "API used by GPU package")
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set(GPU_API_VALUES opencl cuda)
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set_property(CACHE GPU_API PROPERTY STRINGS ${GPU_API_VALUES})
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validate_option(GPU_API GPU_API_VALUES)
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string(TOUPPER ${GPU_API} GPU_API)
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set(GPU_API "opencl" CACHE STRING "API used by GPU package")
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set(GPU_API_VALUES opencl cuda)
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set_property(CACHE GPU_API PROPERTY STRINGS ${GPU_API_VALUES})
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validate_option(GPU_API GPU_API_VALUES)
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string(TOUPPER ${GPU_API} GPU_API)
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set(GPU_PREC "mixed" CACHE STRING "LAMMPS GPU precision")
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set(GPU_PREC_VALUES double mixed single)
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set_property(CACHE GPU_PREC PROPERTY STRINGS ${GPU_PREC_VALUES})
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validate_option(GPU_PREC GPU_PREC_VALUES)
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string(TOUPPER ${GPU_PREC} GPU_PREC)
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set(GPU_PREC "mixed" CACHE STRING "LAMMPS GPU precision")
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set(GPU_PREC_VALUES double mixed single)
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set_property(CACHE GPU_PREC PROPERTY STRINGS ${GPU_PREC_VALUES})
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validate_option(GPU_PREC GPU_PREC_VALUES)
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string(TOUPPER ${GPU_PREC} GPU_PREC)
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if(GPU_PREC STREQUAL "DOUBLE")
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set(GPU_PREC_SETTING "DOUBLE_DOUBLE")
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elseif(GPU_PREC STREQUAL "MIXED")
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set(GPU_PREC_SETTING "SINGLE_DOUBLE")
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elseif(GPU_PREC STREQUAL "SINGLE")
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set(GPU_PREC_SETTING "SINGLE_SINGLE")
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if(GPU_PREC STREQUAL "DOUBLE")
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set(GPU_PREC_SETTING "DOUBLE_DOUBLE")
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elseif(GPU_PREC STREQUAL "MIXED")
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set(GPU_PREC_SETTING "SINGLE_DOUBLE")
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elseif(GPU_PREC STREQUAL "SINGLE")
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set(GPU_PREC_SETTING "SINGLE_SINGLE")
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endif()
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file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp)
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file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
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if(GPU_API STREQUAL "CUDA")
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find_package(CUDA REQUIRED)
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find_program(BIN2C bin2c)
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if(NOT BIN2C)
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message(FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.")
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endif()
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option(CUDPP_OPT "Enable CUDPP_OPT" ON)
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option(CUDA_MPS_SUPPORT "Enable tweaks to support CUDA Multi-process service (MPS)" OFF)
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if(CUDA_MPS_SUPPORT)
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set(GPU_CUDA_MPS_FLAGS "-DCUDA_PROXY")
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endif()
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file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp)
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file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
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set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)")
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if(GPU_API STREQUAL "CUDA")
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find_package(CUDA REQUIRED)
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find_program(BIN2C bin2c)
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if(NOT BIN2C)
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message(FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.")
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endif()
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option(CUDPP_OPT "Enable CUDPP_OPT" ON)
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option(CUDA_MPS_SUPPORT "Enable tweaks to support CUDA Multi-process service (MPS)" OFF)
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if(CUDA_MPS_SUPPORT)
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set(GPU_CUDA_MPS_FLAGS "-DCUDA_PROXY")
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endif()
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file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
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list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
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set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)")
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cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
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file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
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list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
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cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
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if(CUDPP_OPT)
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cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
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file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp)
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file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu)
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endif()
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# build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
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# --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
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set(GPU_CUDA_GENCODE "-arch=${GPU_ARCH} ")
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# Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0
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if((CUDA_VERSION VERSION_GREATER "3.1") AND (CUDA_VERSION VERSION_LESS "9.0"))
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string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_20,code=[sm_20,compute_20] ")
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endif()
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# Kepler (GPU Arch 3.x) is supported by CUDA 5 and later
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if(CUDA_VERSION VERSION_GREATER "4.9")
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string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35] ")
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endif()
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# Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
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if(CUDA_VERSION VERSION_GREATER "5.9")
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string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] ")
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endif()
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# Pascal (GPU Arch 6.x) is supported by CUDA 8 and later
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if(CUDA_VERSION VERSION_GREATER "7.9")
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string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] ")
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endif()
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# Volta (GPU Arch 7.0) is supported by CUDA 9 and later
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if(CUDA_VERSION VERSION_GREATER "8.9")
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string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_70,code=[sm_70,compute_70] ")
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endif()
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# Turing (GPU Arch 7.5) is supported by CUDA 10 and later
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if(CUDA_VERSION VERSION_GREATER "9.9")
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string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_75,code=[sm_75,compute_75] ")
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endif()
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cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS
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-DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DNV_KERNEL -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING})
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cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS ${CUDA_REQUEST_PIC}
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-DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING})
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foreach(CU_OBJ ${GPU_GEN_OBJS})
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get_filename_component(CU_NAME ${CU_OBJ} NAME_WE)
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string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}")
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add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
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COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
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DEPENDS ${CU_OBJ}
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COMMENT "Generating ${CU_NAME}_cubin.h")
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list(APPEND GPU_LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h)
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endforeach()
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set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h")
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add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
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target_link_libraries(gpu PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
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target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
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target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT ${GPU_CUDA_MPS_FLAGS})
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if(CUDPP_OPT)
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target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
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target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
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endif()
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target_link_libraries(lammps PRIVATE gpu)
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add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
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target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
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target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
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target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})
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elseif(GPU_API STREQUAL "OPENCL")
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find_package(OpenCL REQUIRED)
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set(OCL_TUNE "generic" CACHE STRING "OpenCL Device Tuning")
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set(OCL_TUNE_VALUES intel fermi kepler cypress generic)
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set_property(CACHE OCL_TUNE PROPERTY STRINGS ${OCL_TUNE_VALUES})
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validate_option(OCL_TUNE OCL_TUNE_VALUES)
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string(TOUPPER ${OCL_TUNE} OCL_TUNE)
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include(OpenCLUtils)
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set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)
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file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu)
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list(REMOVE_ITEM GPU_LIB_CU
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${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu
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${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu
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${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu
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${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu
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${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu
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${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu
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${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu
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)
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foreach(GPU_KERNEL ${GPU_LIB_CU})
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get_filename_component(basename ${GPU_KERNEL} NAME_WE)
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string(SUBSTRING ${basename} 4 -1 KERNEL_NAME)
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GenerateOpenCLHeader(${KERNEL_NAME} ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h ${OCL_COMMON_HEADERS} ${GPU_KERNEL})
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list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h)
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endforeach()
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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)
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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)
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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)
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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)
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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)
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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)
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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 ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu)
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list(APPEND GPU_LIB_SOURCES
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${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h
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${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h
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${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h
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${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h
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${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h
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${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h
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${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h
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)
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add_library(gpu STATIC ${GPU_LIB_SOURCES})
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target_link_libraries(gpu PRIVATE ${OpenCL_LIBRARIES})
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target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu ${OpenCL_INCLUDE_DIRS})
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target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -D${OCL_TUNE}_OCL -DMPI_GERYON -DUCL_NO_EXIT)
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target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)
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target_link_libraries(lammps PRIVATE gpu)
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add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
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target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL)
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target_link_libraries(ocl_get_devices PRIVATE ${OpenCL_LIBRARIES})
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target_include_directories(ocl_get_devices PRIVATE ${OpenCL_INCLUDE_DIRS})
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if(CUDPP_OPT)
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cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
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file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp)
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file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu)
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endif()
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# GPU package
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FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX)
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set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
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# detects styles which have GPU version
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RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)
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get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)
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target_link_libraries(gpu PRIVATE MPI::MPI_CXX)
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if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
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install(TARGETS gpu EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
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# build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
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# --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
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set(GPU_CUDA_GENCODE "-arch=${GPU_ARCH} ")
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# Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0
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if((CUDA_VERSION VERSION_GREATER "3.1") AND (CUDA_VERSION VERSION_LESS "9.0"))
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string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_20,code=[sm_20,compute_20] ")
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endif()
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target_compile_definitions(gpu PRIVATE -DLAMMPS_${LAMMPS_SIZES})
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set_target_properties(gpu PROPERTIES OUTPUT_NAME lammps_gpu${LAMMPS_LIB_SUFFIX})
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target_sources(lammps PRIVATE ${GPU_SOURCES})
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target_include_directories(lammps PRIVATE ${GPU_SOURCES_DIR})
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endif()
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# Kepler (GPU Arch 3.x) is supported by CUDA 5 and later
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if(CUDA_VERSION VERSION_GREATER "4.9")
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string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35] ")
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||||
endif()
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||||
# Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
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||||
if(CUDA_VERSION VERSION_GREATER "5.9")
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||||
string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] ")
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||||
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 PRIVATE ${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()
|
||||
|
||||
target_link_libraries(lammps PRIVATE 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 PRIVATE ${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)
|
||||
|
||||
target_link_libraries(lammps PRIVATE 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)
|
||||
|
||||
target_link_libraries(gpu PRIVATE MPI::MPI_CXX)
|
||||
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
|
||||
install(TARGETS gpu EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
|
||||
endif()
|
||||
target_compile_definitions(gpu PRIVATE -DLAMMPS_${LAMMPS_SIZES})
|
||||
set_target_properties(gpu PROPERTIES OUTPUT_NAME lammps_gpu${LAMMPS_LIB_SUFFIX})
|
||||
target_sources(lammps PRIVATE ${GPU_SOURCES})
|
||||
target_include_directories(lammps PRIVATE ${GPU_SOURCES_DIR})
|
||||
|
||||
@ -1,100 +1,98 @@
|
||||
if(PKG_KOKKOS)
|
||||
option(EXTERNAL_KOKKOS "Build against external kokkos library" OFF)
|
||||
option(DOWNLOAD_KOKKOS "Download the KOKKOS library instead of using the bundled one" OFF)
|
||||
if(DOWNLOAD_KOKKOS)
|
||||
if(CMAKE_VERSION VERSION_LESS 3.11)
|
||||
message(FATAL_ERROR "Downloading kokkos currently only works with cmake-3.11 and higher")
|
||||
endif()
|
||||
message(STATUS "KOKKOS download requested - we will build our own")
|
||||
file(DOWNLOAD https://github.com/kokkos/kokkos/compare/3.0.00...stanmoore1:lammps.diff ${CMAKE_CURRENT_BINARY_DIR}/kokkos-lammps.patch)
|
||||
include(ExternalProject)
|
||||
ExternalProject_Add(kokkos_build
|
||||
URL https://github.com/kokkos/kokkos/archive/3.0.00.tar.gz
|
||||
URL_MD5 281c7093aa3a603276e93abdf4be23b9
|
||||
PATCH_COMMAND patch -p1 < ${CMAKE_CURRENT_BINARY_DIR}/kokkos-lammps.patch
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC}
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -DCMAKE_INSTALL_LIBDIR=lib
|
||||
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
|
||||
BUILD_BYPRODUCTS <INSTALL_DIR>/lib/libkokkoscore.a
|
||||
)
|
||||
ExternalProject_get_property(kokkos_build INSTALL_DIR)
|
||||
file(MAKE_DIRECTORY ${INSTALL_DIR}/include)
|
||||
add_library(LAMMPS::KOKKOS UNKNOWN IMPORTED)
|
||||
set_target_properties(LAMMPS::KOKKOS PROPERTIES
|
||||
IMPORTED_LOCATION "${INSTALL_DIR}/lib/libkokkoscore.a"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include"
|
||||
INTERFACE_LINK_LIBRARIES ${CMAKE_DL_LIBS})
|
||||
target_link_libraries(lammps PRIVATE LAMMPS::KOKKOS)
|
||||
add_dependencies(LAMMPS::KOKKOS kokkos_build)
|
||||
elseif(EXTERNAL_KOKKOS)
|
||||
find_package(Kokkos 3)
|
||||
if(NOT Kokkos_FOUND)
|
||||
message(FATAL_ERROR "KOKKOS library not found, help CMake to find it by setting KOKKOS_LIBRARY, or set DOWNLOAD_KOKKOS=ON to download it")
|
||||
endif()
|
||||
target_link_libraries(lammps PRIVATE Kokkos::kokkos)
|
||||
else()
|
||||
set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
|
||||
set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
|
||||
add_subdirectory(${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})
|
||||
target_include_directories(lammps PRIVATE ${Kokkos_INCLUDE_DIRS})
|
||||
target_link_libraries(lammps PRIVATE kokkos)
|
||||
option(EXTERNAL_KOKKOS "Build against external kokkos library" OFF)
|
||||
option(DOWNLOAD_KOKKOS "Download the KOKKOS library instead of using the bundled one" OFF)
|
||||
if(DOWNLOAD_KOKKOS)
|
||||
if(CMAKE_VERSION VERSION_LESS 3.11)
|
||||
message(FATAL_ERROR "Downloading kokkos currently only works with cmake-3.11 and higher")
|
||||
endif()
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_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}/min_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_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}/npair_halffull_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}/fft3d_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/remap_kokkos.cpp)
|
||||
if(KOKKOS_ENABLE_CUDA)
|
||||
if(NOT ${FFT} STREQUAL "KISS")
|
||||
target_compile_definitions(lammps PRIVATE -DFFT_CUFFT)
|
||||
target_link_libraries(lammps PRIVATE cufft)
|
||||
endif()
|
||||
endif()
|
||||
message(STATUS "KOKKOS download requested - we will build our own")
|
||||
file(DOWNLOAD https://github.com/kokkos/kokkos/compare/3.0.00...stanmoore1:lammps.diff ${CMAKE_CURRENT_BINARY_DIR}/kokkos-lammps.patch)
|
||||
include(ExternalProject)
|
||||
ExternalProject_Add(kokkos_build
|
||||
URL https://github.com/kokkos/kokkos/archive/3.0.00.tar.gz
|
||||
URL_MD5 281c7093aa3a603276e93abdf4be23b9
|
||||
PATCH_COMMAND patch -p1 < ${CMAKE_CURRENT_BINARY_DIR}/kokkos-lammps.patch
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC}
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -DCMAKE_INSTALL_LIBDIR=lib
|
||||
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
|
||||
BUILD_BYPRODUCTS <INSTALL_DIR>/lib/libkokkoscore.a
|
||||
)
|
||||
ExternalProject_get_property(kokkos_build INSTALL_DIR)
|
||||
file(MAKE_DIRECTORY ${INSTALL_DIR}/include)
|
||||
add_library(LAMMPS::KOKKOS UNKNOWN IMPORTED)
|
||||
set_target_properties(LAMMPS::KOKKOS PROPERTIES
|
||||
IMPORTED_LOCATION "${INSTALL_DIR}/lib/libkokkoscore.a"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include"
|
||||
INTERFACE_LINK_LIBRARIES ${CMAKE_DL_LIBS})
|
||||
target_link_libraries(lammps PRIVATE LAMMPS::KOKKOS)
|
||||
add_dependencies(LAMMPS::KOKKOS kokkos_build)
|
||||
elseif(EXTERNAL_KOKKOS)
|
||||
find_package(Kokkos 3)
|
||||
if(NOT Kokkos_FOUND)
|
||||
message(FATAL_ERROR "KOKKOS library not found, help CMake to find it by setting KOKKOS_LIBRARY, or set DOWNLOAD_KOKKOS=ON to download it")
|
||||
endif()
|
||||
target_link_libraries(lammps PRIVATE Kokkos::kokkos)
|
||||
else()
|
||||
set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
|
||||
set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
|
||||
add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR})
|
||||
|
||||
set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${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(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h)
|
||||
RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_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)
|
||||
|
||||
target_sources(lammps PRIVATE ${KOKKOS_PKG_SOURCES})
|
||||
target_include_directories(lammps PRIVATE ${KOKKOS_PKG_SOURCES_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})
|
||||
target_include_directories(lammps PRIVATE ${Kokkos_INCLUDE_DIRS})
|
||||
target_link_libraries(lammps PRIVATE kokkos)
|
||||
endif()
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_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}/min_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_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}/npair_halffull_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}/fft3d_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp
|
||||
${KOKKOS_PKG_SOURCES_DIR}/remap_kokkos.cpp)
|
||||
if(KOKKOS_ENABLE_CUDA)
|
||||
if(NOT ${FFT} STREQUAL "KISS")
|
||||
target_compile_definitions(lammps PRIVATE -DFFT_CUFFT)
|
||||
target_link_libraries(lammps PRIVATE cufft)
|
||||
endif()
|
||||
endif()
|
||||
endif()
|
||||
|
||||
set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${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(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h)
|
||||
RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_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)
|
||||
|
||||
target_sources(lammps PRIVATE ${KOKKOS_PKG_SOURCES})
|
||||
target_include_directories(lammps PRIVATE ${KOKKOS_PKG_SOURCES_DIR})
|
||||
|
||||
@ -1,13 +1,11 @@
|
||||
if(PKG_OPT)
|
||||
set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT)
|
||||
set(OPT_SOURCES)
|
||||
set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}")
|
||||
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(${OPT_SOURCES_DIR} opt OPT_SOURCES)
|
||||
# detects styles which have OPT version
|
||||
RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES)
|
||||
|
||||
get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES)
|
||||
get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES)
|
||||
|
||||
target_sources(lammps PRIVATE ${OPT_SOURCES})
|
||||
target_include_directories(lammps PRIVATE ${OPT_SOURCES_DIR})
|
||||
endif()
|
||||
target_sources(lammps PRIVATE ${OPT_SOURCES})
|
||||
target_include_directories(lammps PRIVATE ${OPT_SOURCES_DIR})
|
||||
|
||||
@ -1,20 +1,18 @@
|
||||
# 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)
|
||||
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)
|
||||
target_sources(lammps PRIVATE ${QEQ_SOURCES})
|
||||
target_include_directories(lammps PRIVATE ${QEQ_SOURCES_DIR})
|
||||
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)
|
||||
target_sources(lammps PRIVATE ${QEQ_SOURCES})
|
||||
target_include_directories(lammps PRIVATE ${QEQ_SOURCES_DIR})
|
||||
|
||||
@ -1,111 +1,109 @@
|
||||
if(PKG_USER-INTEL)
|
||||
check_include_file_cxx(immintrin.h FOUND_IMMINTRIN)
|
||||
if(NOT FOUND_IMMINTRIN)
|
||||
message(FATAL_ERROR "immintrin.h header not found, Intel package won't work without it")
|
||||
endif()
|
||||
|
||||
target_compile_definitions(lammps PRIVATE -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)
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_INTEL_USELRT)
|
||||
target_link_libraries(lammps PRIVATE Threads::Threads)
|
||||
else()
|
||||
message(FATAL_ERROR "Must have working threads library for Long-range thread support")
|
||||
endif()
|
||||
endif()
|
||||
if(INTEL_LRT_MODE STREQUAL "C++11")
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_INTEL_USELRT -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_MALLOC QUIET)
|
||||
if(TBB_MALLOC_FOUND)
|
||||
target_link_libraries(lammps PRIVATE TBB::TBB_MALLOC)
|
||||
else()
|
||||
target_compile_definitions(lammps PRIVATE -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)
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_USE_MKL_RNG)
|
||||
target_link_libraries(lammps PRIVATE MKL::MKL)
|
||||
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\\\"\"")
|
||||
target_compile_options(lammps PRIVATE -xMIC-AVX512 -qoffload -fno-alias -ansi-alias -restrict -qoverride-limits ${MIC_OPTIONS})
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_INTEL_OFFLOAD)
|
||||
else()
|
||||
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
|
||||
include(CheckCXXCompilerFlag)
|
||||
foreach(_FLAG -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high -qno-offload -fno-alias -ansi-alias -restrict)
|
||||
check_cxx_compiler_flag("${_FLAG}" COMPILER_SUPPORTS${_FLAG})
|
||||
if(COMPILER_SUPPORTS${_FLAG})
|
||||
target_compile_options(lammps PRIVATE ${_FLAG})
|
||||
endif()
|
||||
endforeach()
|
||||
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()
|
||||
|
||||
target_sources(lammps PRIVATE ${USER-INTEL_SOURCES})
|
||||
target_include_directories(lammps PRIVATE ${USER-INTEL_SOURCES_DIR})
|
||||
check_include_file_cxx(immintrin.h FOUND_IMMINTRIN)
|
||||
if(NOT FOUND_IMMINTRIN)
|
||||
message(FATAL_ERROR "immintrin.h header not found, Intel package won't work without it")
|
||||
endif()
|
||||
|
||||
target_compile_definitions(lammps PRIVATE -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)
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_INTEL_USELRT)
|
||||
target_link_libraries(lammps PRIVATE Threads::Threads)
|
||||
else()
|
||||
message(FATAL_ERROR "Must have working threads library for Long-range thread support")
|
||||
endif()
|
||||
endif()
|
||||
if(INTEL_LRT_MODE STREQUAL "C++11")
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_INTEL_USELRT -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_MALLOC QUIET)
|
||||
if(TBB_MALLOC_FOUND)
|
||||
target_link_libraries(lammps PRIVATE TBB::TBB_MALLOC)
|
||||
else()
|
||||
target_compile_definitions(lammps PRIVATE -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)
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_USE_MKL_RNG)
|
||||
target_link_libraries(lammps PRIVATE MKL::MKL)
|
||||
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\\\"\"")
|
||||
target_compile_options(lammps PRIVATE -xMIC-AVX512 -qoffload -fno-alias -ansi-alias -restrict -qoverride-limits ${MIC_OPTIONS})
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_INTEL_OFFLOAD)
|
||||
else()
|
||||
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
|
||||
include(CheckCXXCompilerFlag)
|
||||
foreach(_FLAG -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high -qno-offload -fno-alias -ansi-alias -restrict)
|
||||
check_cxx_compiler_flag("${_FLAG}" COMPILER_SUPPORTS${_FLAG})
|
||||
if(COMPILER_SUPPORTS${_FLAG})
|
||||
target_compile_options(lammps PRIVATE ${_FLAG})
|
||||
endif()
|
||||
endforeach()
|
||||
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()
|
||||
|
||||
target_sources(lammps PRIVATE ${USER-INTEL_SOURCES})
|
||||
target_include_directories(lammps PRIVATE ${USER-INTEL_SOURCES_DIR})
|
||||
|
||||
@ -1,42 +1,40 @@
|
||||
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
|
||||
${USER-OMP_SOURCES_DIR}/domain_omp.cpp)
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_USER_OMP)
|
||||
set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}")
|
||||
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
|
||||
${USER-OMP_SOURCES_DIR}/domain_omp.cpp)
|
||||
target_compile_definitions(lammps PRIVATE -DLMP_USER_OMP)
|
||||
set_property(GLOBAL PROPERTY "OMP_SOURCES" "${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)
|
||||
# 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)
|
||||
get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES)
|
||||
|
||||
# manually add package dependent source files from USER-OMP that do not provide styles
|
||||
# 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_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_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()
|
||||
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()
|
||||
|
||||
target_sources(lammps PRIVATE ${USER-OMP_SOURCES})
|
||||
target_include_directories(lammps PRIVATE ${USER-OMP_SOURCES_DIR})
|
||||
endif()
|
||||
target_sources(lammps PRIVATE ${USER-OMP_SOURCES})
|
||||
target_include_directories(lammps PRIVATE ${USER-OMP_SOURCES_DIR})
|
||||
|
||||
@ -1,15 +1,13 @@
|
||||
# Fix rigid/meso requires RIGID to be installed
|
||||
if(PKG_USER-SDPD)
|
||||
set(USER-SDPD_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/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)
|
||||
get_target_property(LAMMPS_SOURCES lammps SOURCES)
|
||||
list(REMOVE_ITEM LAMMPS_SOURCES ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.cpp)
|
||||
set_property(TARGET lammps PROPERTY SOURCES ${LAMMPS_SOURCES})
|
||||
endif()
|
||||
set_property(GLOBAL PROPERTY FIX "${hlist}")
|
||||
|
||||
target_include_directories(lammps PRIVATE ${USER-SDPD_SOURCES_DIR})
|
||||
get_property(hlist GLOBAL PROPERTY FIX)
|
||||
if(NOT PKG_RIGID)
|
||||
list(REMOVE_ITEM hlist ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.h)
|
||||
get_target_property(LAMMPS_SOURCES lammps SOURCES)
|
||||
list(REMOVE_ITEM LAMMPS_SOURCES ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.cpp)
|
||||
set_property(TARGET lammps PROPERTY SOURCES ${LAMMPS_SOURCES})
|
||||
endif()
|
||||
set_property(GLOBAL PROPERTY FIX "${hlist}")
|
||||
|
||||
target_include_directories(lammps PRIVATE ${USER-SDPD_SOURCES_DIR})
|
||||
|
||||
Reference in New Issue
Block a user