diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index eb84d0eb6a..e23cfa67ff 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -4,6 +4,7 @@ project(lammps) set(SOVERSION 0) set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src) set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib) +set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib) # Cmake modules/macros are in a subdirectory to keep this file cleaner set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/Modules) @@ -47,7 +48,7 @@ foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() -set(ACCEL_PACKAGES USER_OMP) +set(ACCEL_PACKAGES USER_OMP KOKKOS) foreach(PKG ${ACCEL_PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() @@ -61,6 +62,24 @@ if(ENABLE_KSPACE) endif() endif() +if(ENABLE_KOKKOS) + # starting with CMake 3.1 this is all you have to do to enforce C++11 + set (CMAKE_CXX_STANDARD 11) + 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}) + message("KOKKOS_DIRS: ${Kokkos_INCLUDE_DIRS}") + + # TODO there probably is a better way + 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 ${Kokkos_LIBRARIES}) +endif() + find_package(JPEG) if(JPEG_FOUND) add_definitions(-DLAMMPS_JPEG) @@ -166,6 +185,38 @@ if(ENABLE_USER_OMP) include_directories(${USER_OMP_SOURCES_DIR}) endif() +if(ENABLE_KOKKOS) + find_package(OpenMP REQUIRED) + if (OPENMP_FOUND) + set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}") + set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") + else() + message(FATAL_ERROR "USER-OMP requires a compiler with OpenMP support") + endif() + + 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}/domain_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp) + set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}") + + # detects styles which have KOKKOS version + RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES) + + 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(ENABLE_REAX) enable_language(Fortran) @@ -190,6 +241,11 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR}) add_library(lammps ${LIB_SOURCES}) target_link_libraries(lammps ${LAMMPS_LINK_LIBS}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) + +if(ENABLE_KOKKOS) + target_link_libraries(lammps kokkos) +endif() + 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}) @@ -199,6 +255,7 @@ endif() add_executable(lmp ${LMP_SOURCES}) target_link_libraries(lmp lammps) + install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) foreach(PKG ${PACKAGES} ${ACCEL_PACKAGES})