add CMake support for building LAMMPS for windows with MPI
- Handle the MPI support as an External project. - Also we can enable a few more packages now, that depend on MPI - Improved dependency tracking for parallel builds - cross compiler build can now also work with ninja
This commit is contained in:
Axel Kohlmeyer
@ -167,18 +167,25 @@ if(PKG_USER-ADIOS)
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list(APPEND LAMMPS_LINK_LIBS adios2::adios2)
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endif()
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# do MPI detection after language activation, if MPI for these language is required
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# do MPI detection after language activation,
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# in case MPI for these languages is required
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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" ${MPI_FOUND})
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if(BUILD_MPI)
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find_package(MPI REQUIRED)
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include_directories(${MPI_CXX_INCLUDE_PATH})
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add_definitions(-DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1)
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list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES})
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option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
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if(LAMMPS_LONGLONG_TO_LONG)
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add_definitions(-DLAMMPS_LONGLONG_TO_LONG)
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# We use a non-standard procedure to compile with MPI on windows
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if (CMAKE_SYSTEM_NAME STREQUAL Windows)
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include(MPI4WIN)
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else()
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find_package(MPI REQUIRED)
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include_directories(${MPI_CXX_INCLUDE_PATH})
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add_definitions(-DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1)
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list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES})
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option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
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if(LAMMPS_LONGLONG_TO_LONG)
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add_definitions(-DLAMMPS_LONGLONG_TO_LONG)
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endif()
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endif()
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else()
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enable_language(C)
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@ -335,11 +342,6 @@ include(Packages/MESSAGE)
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include(Packages/MSCG)
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include(Packages/COMPRESS)
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# the windows version of LAMMPS requires a couple extra libraries
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if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
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list(APPEND LAMMPS_LINK_LIBS -lwsock32 -lpsapi)
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endif()
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set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler specific optimization or instrumentation")
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set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_TUNE_FLAGS}")
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if(CMAKE_Fortran_FLAGS)
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@ -428,6 +430,9 @@ foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD)
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${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c
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${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp)
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add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
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if(LAMMPS_USE_MPI4WIN)
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add_dependencies(${PKG_LIB} mpi4win_build)
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endif()
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list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
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if(PKG_LIB STREQUAL awpmd)
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target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
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@ -465,6 +470,18 @@ include(Packages/OPT)
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include(Packages/USER-INTEL)
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include(Packages/GPU)
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######################################################################
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# the windows version of LAMMPS requires a couple extra libraries
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# and the MPI library - if use - has to be linked right before those
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# and after everything else that is compiled locally
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######################################################################
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if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
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if(LAMMPS_USE_MPI4WIN)
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list(APPEND LAMMPS_LINK_LIBS ${MPI4WIN_LIBRARIES})
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endif()
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list(APPEND LAMMPS_LINK_LIBS -lwsock32 -lpsapi)
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endif()
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######################################################
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# Generate style headers based on global list of
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# styles registered during package selection
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23
cmake/Modules/MPI4WIN.cmake
Normal file
23
cmake/Modules/MPI4WIN.cmake
Normal file
@ -0,0 +1,23 @@
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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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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 https://download.lammps.org/thirdparty/mpich2-win64-devel.tar.gz
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URL_MD5 4939fdb59d13182fd5dd65211e469f14
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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 https://download.lammps.org/thirdparty/mpich2-win32-devel.tar.gz
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URL_MD5 a61d153500dce44e21b755ee7257e031
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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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add_definitions(-DMPICH_SKIP_MPICXX)
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include_directories("${SOURCE_DIR}/include")
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set(MPI4WIN_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
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list(APPEND LAMMPS_DEPS mpi4win_build)
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set(LAMMPS_USE_MPI4WIN ON)
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@ -108,6 +108,9 @@ if(PKG_GPU)
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endif()
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list(APPEND LAMMPS_LINK_LIBS gpu)
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if(LAMMPS_USE_MPI4WIN)
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add_dependencies(gpu mpi4win_build)
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endif()
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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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@ -169,6 +172,9 @@ if(PKG_GPU)
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target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)
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list(APPEND LAMMPS_LINK_LIBS gpu)
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if(LAMMPS_USE_MPI4WIN)
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add_dependencies(gpu mpi4win_build)
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endif()
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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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@ -3,7 +3,7 @@ set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
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POEMS QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI
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USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK
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USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF
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USER-FEP USER-INTEL USER-MANIFOLD USER-MEAMC USER-MESO
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USER-FEP USER-INTEL USER-MANIFOLD USER-MEAMC USER-MESODPD
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USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE USER-OMP
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USER-PHONON USER-PTM USER-QTB USER-REACTION USER-REAXC
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USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF
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@ -13,6 +13,12 @@ foreach(PKG ${WIN_PACKAGES})
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set(PKG_${PKG} ON CACHE BOOL "" FORCE)
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endforeach()
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# these two packages require a full MPI implementation
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if(BUILD_MPI)
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set(PKG_MPIIO ON CACHE BOOL "" FORCE)
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set(PKG_USER-LB ON CACHE BOOL "" FORCE)
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endif()
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set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE)
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set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE)
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set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE)
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