173 lines
7.8 KiB
CMake
173 lines
7.8 KiB
CMake
# Cmake script code to define the LAMMPS C++ interface
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# settings required for building LAMMPS plugins
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set(LAMMPS_THIRDPARTY_URL "https://download.lammps.org/thirdparty"
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CACHE STRING "URL for thirdparty package downloads")
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################################################################################
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# helper function
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function(validate_option name values)
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string(TOLOWER ${${name}} needle_lower)
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string(TOUPPER ${${name}} needle_upper)
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list(FIND ${values} ${needle_lower} IDX_LOWER)
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list(FIND ${values} ${needle_upper} IDX_UPPER)
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if(${IDX_LOWER} LESS 0 AND ${IDX_UPPER} LESS 0)
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list_to_bulletpoints(POSSIBLE_VALUE_LIST ${${values}})
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message(FATAL_ERROR "\n########################################################################\n"
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"Invalid value '${${name}}' for option ${name}\n"
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"\n"
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"Possible values are:\n"
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"${POSSIBLE_VALUE_LIST}"
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"########################################################################")
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endif()
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endfunction(validate_option)
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#################################################################################
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# LAMMPS C++ interface. We only need the header related parts for shared linkage
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# but the library .a file for real static or quasi-static linkage (of LAMMPS).
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add_library(lammps INTERFACE)
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target_include_directories(lammps INTERFACE ${LAMMPS_HEADER_DIR})
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if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
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target_link_libraries(lammps INTERFACE ${CMAKE_BINARY_DIR}/../liblammps.dll.a)
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endif()
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################################################################################
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# MPI configuration
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if(NOT CMAKE_CROSSCOMPILING)
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set(MPI_CXX_SKIP_MPICXX TRUE)
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find_package(MPI QUIET)
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option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
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else()
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option(BUILD_MPI "Build MPI version" OFF)
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endif()
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if(BUILD_MPI)
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# do not include the (obsolete) MPI C++ bindings which makes
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# for leaner object files and avoids namespace conflicts
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set(MPI_CXX_SKIP_MPICXX TRUE)
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# We use a non-standard procedure to cross-compile with MPI on Windows
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if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
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# Download and configure MinGW compatible MPICH development files for Windows
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option(USE_MSMPI "Use Microsoft's MS-MPI SDK instead of MPICH2-1.4.1" OFF)
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if(USE_MSMPI)
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message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation")
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set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball")
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set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball")
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mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
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mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
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include(ExternalProject)
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if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
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ExternalProject_Add(mpi4win_build
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URL ${MPICH2_WIN64_DEVEL_URL}
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URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
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CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
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BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmsmpi.a)
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else()
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message(FATAL_ERROR "Only x86 64-bit builds are supported with MS-MPI")
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endif()
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ExternalProject_get_property(mpi4win_build SOURCE_DIR)
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file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
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add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
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set_target_properties(MPI::MPI_CXX PROPERTIES
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IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a"
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INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
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INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
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add_dependencies(MPI::MPI_CXX mpi4win_build)
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# set variables for status reporting at the end of CMake run
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set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
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set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
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set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a")
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else()
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# Download and configure custom MPICH files for Windows
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message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
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set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
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set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
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mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
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mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
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include(ExternalProject)
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if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
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ExternalProject_Add(mpi4win_build
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URL ${MPICH2_WIN64_DEVEL_URL}
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URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
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CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
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BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
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else()
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ExternalProject_Add(mpi4win_build
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URL ${MPICH2_WIN32_DEVEL_URL}
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URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
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CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
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BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
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endif()
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ExternalProject_get_property(mpi4win_build SOURCE_DIR)
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file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
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add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
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set_target_properties(MPI::MPI_CXX PROPERTIES
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IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
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INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
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INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
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add_dependencies(MPI::MPI_CXX mpi4win_build)
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# set variables for status reporting at the end of CMake run
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set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
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set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
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set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
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endif()
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else()
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find_package(MPI REQUIRED)
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option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
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if(LAMMPS_LONGLONG_TO_LONG)
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target_compile_definitions(lammps INTERFACE -DLAMMPS_LONGLONG_TO_LONG)
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endif()
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endif()
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target_link_libraries(lammps INTERFACE MPI::MPI_CXX)
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else()
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target_include_directories(lammps INTERFACE "${LAMMPS_SOURCE_DIR}/STUBS")
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endif()
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################
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# integer size selection
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set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
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set(LAMMPS_SIZES_VALUES smallbig bigbig)
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set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES})
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validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES)
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string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES)
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target_compile_definitions(lammps INTERFACE -DLAMMPS_${LAMMPS_SIZES})
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################################################################################
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# detect if we may enable OpenMP support by default
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set(BUILD_OMP_DEFAULT OFF)
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find_package(OpenMP QUIET)
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if(OpenMP_FOUND)
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check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
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if(HAVE_OMP_H_INCLUDE)
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set(BUILD_OMP_DEFAULT ON)
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endif()
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endif()
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option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})
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if(BUILD_OMP)
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find_package(OpenMP REQUIRED)
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check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
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if(NOT HAVE_OMP_H_INCLUDE)
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message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support")
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endif()
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if (((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 9.0)) OR
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(CMAKE_CXX_COMPILER_ID STREQUAL "PGI") OR
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((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)) OR
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((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 19.0)))
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# GCC 9.x and later plus Clang 10.x and later implement strict OpenMP 4.0 semantics for consts.
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# Intel 18.0 was tested to support both, so we switch to OpenMP 4+ from 19.x onward to be safe.
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target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=4)
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else()
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target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=3)
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endif()
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target_link_libraries(lammps INTERFACE OpenMP::OpenMP_CXX)
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endif()
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