######################################################################## # consistency checks and Kokkos options/settings required by LAMMPS if(Kokkos_ENABLE_CUDA) message(STATUS "KOKKOS: Enabling CUDA LAMBDA function support") set(Kokkos_ENABLE_CUDA_LAMBDA ON CACHE BOOL "" FORCE) endif() # Adding OpenMP compiler flags without the checks done for # BUILD_OMP can result in compile failures. Enforce consistency. if(Kokkos_ENABLE_OPENMP AND NOT BUILD_OMP) message(FATAL_ERROR "Must enable BUILD_OMP with Kokkos_ENABLE_OPENMP") endif() ######################################################################## 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) # extract Kokkos-related variables and values so we can forward them to the Kokkos library build get_cmake_property(_VARS VARIABLES) list(FILTER _VARS INCLUDE REGEX ^Kokkos_) foreach(_VAR IN LISTS _VARS) list(APPEND KOKKOS_LIB_BUILD_ARGS "-D${_VAR}=${${_VAR}}") endforeach() message(STATUS "KOKKOS download requested - we will build our own") list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_INSTALL_PREFIX=") if(CMAKE_REQUEST_PIC) list(APPEND KOKKOS_LIB_BUILD_ARGS ${CMAKE_REQUEST_PIC}) endif() # append other CMake variables that need to be forwarded to CMAKE_ARGS list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}") list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_INSTALL_LIBDIR=lib") list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}") list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}") list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_STANDARD=${CMAKE_CXX_STANDARD}") list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${CMAKE_CXX_EXTENSIONS}") list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}") include(ExternalProject) ExternalProject_Add(kokkos_build URL https://github.com/kokkos/kokkos/archive/3.1.01.tar.gz URL_MD5 3ccb2100f7fc316891e7dad3bc33fa37 CMAKE_ARGS ${KOKKOS_LIB_BUILD_ARGS} BUILD_BYPRODUCTS /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 3.1.01 REQUIRED CONFIG) 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) 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})