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Merge pull request #1949 from akohlmey/cmake-mingw-portability 

Improved CMake support for cross-compilation with MinGW
This commit is contained in:
Axel Kohlmeyer 2020-03-19 13:54:17 -04:00 committed by GitHub
parent 6c4a5a95e8 61ebf897e4
commit 500982ac9c
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
10 changed files with 108 additions and 33 deletions
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47
cmake/CMakeLists.txt
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@ -167,18 +167,25 @@ if(PKG_USER-ADIOS)
list(APPEND LAMMPS_LINK_LIBS adios2::adios2)
endif()
# do MPI detection after language activation, if MPI for these language is required
# do MPI detection after language activation,
# in case MPI for these languages is required
set(MPI_CXX_SKIP_MPICXX TRUE)
find_package(MPI QUIET)
option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
if(BUILD_MPI)
find_package(MPI REQUIRED)
include_directories(${MPI_CXX_INCLUDE_PATH})
add_definitions(-DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1)
list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES})
option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
if(LAMMPS_LONGLONG_TO_LONG)
add_definitions(-DLAMMPS_LONGLONG_TO_LONG)
# We use a non-standard procedure to compile with MPI on windows
if (CMAKE_SYSTEM_NAME STREQUAL Windows)
include(MPI4WIN)
else()
find_package(MPI REQUIRED)
include_directories(${MPI_CXX_INCLUDE_PATH})
add_definitions(-DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1)
list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES})
option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
if(LAMMPS_LONGLONG_TO_LONG)
add_definitions(-DLAMMPS_LONGLONG_TO_LONG)
endif()
endif()
else()
enable_language(C)
@ -255,8 +262,8 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
enable_language(Fortran)
file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF])
add_library(linalg STATIC ${LAPACK_SOURCES})
set(BLAS_LIBRARIES linalg)
set(LAPACK_LIBRARIES linalg)
set(BLAS_LIBRARIES "${CMAKE_BINARY_DIR}/liblinalg.a")
set(LAPACK_LIBRARIES "${CMAKE_BINARY_DIR}/liblinalg.a")
else()
list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES})
endif()
@ -335,11 +342,6 @@ include(Packages/MESSAGE)
include(Packages/MSCG)
include(Packages/COMPRESS)
# the windows version of LAMMPS requires a couple extra libraries
if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
list(APPEND LAMMPS_LINK_LIBS -lwsock32 -lpsapi)
endif()
set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler specific optimization or instrumentation")
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_TUNE_FLAGS}")
if(CMAKE_Fortran_FLAGS)
@ -428,6 +430,9 @@ foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD)
${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c
${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp)
add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
if(LAMMPS_USE_MPI4WIN)
add_dependencies(${PKG_LIB} mpi4win_build)
endif()
list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
if(PKG_LIB STREQUAL awpmd)
target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
@ -465,6 +470,18 @@ include(Packages/OPT)
include(Packages/USER-INTEL)
include(Packages/GPU)
######################################################################
# the windows version of LAMMPS requires a couple extra libraries
# and the MPI library - if use - has to be linked right before those
# and after everything else that is compiled locally
######################################################################
if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
if(LAMMPS_USE_MPI4WIN)
list(APPEND LAMMPS_LINK_LIBS ${MPI4WIN_LIBRARIES})
endif()
list(APPEND LAMMPS_LINK_LIBS -lwsock32 -lpsapi)
endif()
######################################################
# Generate style headers based on global list of
# styles registered during package selection

23
cmake/Modules/MPI4WIN.cmake Normal file
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@ -0,0 +1,23 @@
# Download and configure custom MPICH files for Windows
message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
include(ExternalProject)
if (CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
ExternalProject_Add(mpi4win_build
URL https://download.lammps.org/thirdparty/mpich2-win64-devel.tar.gz
URL_MD5 4939fdb59d13182fd5dd65211e469f14
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
else()
ExternalProject_Add(mpi4win_build
URL https://download.lammps.org/thirdparty/mpich2-win32-devel.tar.gz
URL_MD5 a61d153500dce44e21b755ee7257e031
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
endif()
ExternalProject_get_property(mpi4win_build SOURCE_DIR)
add_definitions(-DMPICH_SKIP_MPICXX)
include_directories("${SOURCE_DIR}/include")
set(MPI4WIN_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
list(APPEND LAMMPS_DEPS mpi4win_build)
set(LAMMPS_USE_MPI4WIN ON)

6
cmake/Modules/Packages/GPU.cmake
View File

@ -108,6 +108,9 @@ if(PKG_GPU)
endif()
list(APPEND LAMMPS_LINK_LIBS gpu)
if(LAMMPS_USE_MPI4WIN)
add_dependencies(gpu mpi4win_build)
endif()
add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
@ -169,6 +172,9 @@ if(PKG_GPU)
target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)
list(APPEND LAMMPS_LINK_LIBS gpu)
if(LAMMPS_USE_MPI4WIN)
add_dependencies(gpu mpi4win_build)
endif()
add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL)

8
cmake/Modules/Packages/KIM.cmake
View File

@ -35,6 +35,9 @@ if(PKG_KIM)
option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})
if(DOWNLOAD_KIM)
message(STATUS "KIM-API download requested - we will build our own")
# Workaround for cross compilation with MinGW where ${CMAKE_INSTALL_LIBDIR}
# is a full path, so we need to remove the prefix
string(REPLACE ${CMAKE_INSTALL_PREFIX} "" _KIM_LIBDIR ${CMAKE_INSTALL_LIBDIR})
include(ExternalProject)
enable_language(C)
enable_language(Fortran)
@ -49,11 +52,12 @@ if(PKG_KIM)
-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
BUILD_BYPRODUCTS <INSTALL_DIR>/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX}
-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
BUILD_BYPRODUCTS <INSTALL_DIR>/${_KIM_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX}
)
ExternalProject_get_property(kim_build INSTALL_DIR)
set(KIM-API_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api)
set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX})
set(KIM-API_LDFLAGS ${INSTALL_DIR}/${_KIM_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX})
list(APPEND LAMMPS_DEPS kim_build)
else()
find_package(KIM-API ${KIM-API_MIN_VERSION} REQUIRED)

14
cmake/Modules/Packages/LATTE.cmake
View File

@ -9,6 +9,9 @@ if(PKG_LATTE)
option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT})
if(DOWNLOAD_LATTE)
message(STATUS "LATTE download requested - we will build our own")
# Workaround for cross compilation with MinGW where ${CMAKE_INSTALL_LIBDIR}
# is a full path, so we need to remove the prefix
string(REPLACE ${CMAKE_INSTALL_PREFIX} "" _LATTE_LIBDIR ${CMAKE_INSTALL_LIBDIR})
include(ExternalProject)
ExternalProject_Add(latte_build
URL https://github.com/lanl/LATTE/archive/v1.2.1.tar.gz
@ -18,17 +21,20 @@ if(PKG_LATTE)
-DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} -DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS}
-DCMAKE_Fortran_FLAGS_${BTYPE}=${CMAKE_Fortran_FLAGS_${BTYPE}} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
BUILD_BYPRODUCTS <INSTALL_DIR>/${CMAKE_INSTALL_LIBDIR}/liblatte.a
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
BUILD_BYPRODUCTS <INSTALL_DIR>/${_LATTE_LIBDIR}/liblatte.a
)
ExternalProject_get_property(latte_build INSTALL_DIR)
set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a)
list(APPEND LAMMPS_DEPS latte_build)
ExternalProject_get_property(latte_build INSTALL_DIR)
set(LATTE_LIBRARIES ${INSTALL_DIR}/${_LATTE_LIBDIR}/liblatte.a)
else()
find_package(LATTE)
if(NOT LATTE_FOUND)
message(FATAL_ERROR "LATTE library not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it")
endif()
endif()
if(NOT LAPACK_FOUND)
add_dependencies(latte_build linalg)
endif()
list(APPEND LAMMPS_LINK_LIBS ${LATTE_LIBRARIES} ${LAPACK_LIBRARIES})
endif()

1
cmake/Modules/Packages/MSCG.cmake
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@ -23,6 +23,7 @@ if(PKG_MSCG)
-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
BUILD_COMMAND ${CMAKE_COMMAND} --build . --target mscg
INSTALL_COMMAND ""
BUILD_BYPRODUCTS <BINARY_DIR>/libmscg.a

24
cmake/presets/mingw-cross.cmake
View File

@ -1,17 +1,27 @@
set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
GRANULAR KSPACE MANYBODY MC MISC MOLECULE OPT PERI POEMS QEQ
REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI USER-ATC USER-AWPMD
USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION
USER-DPD USER-DRUDE USER-EFF USER-FEP USER-INTEL USER-MANIFOLD
USER-MEAMC USER-MESO USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE
USER-OMP USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SDPD
USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-YAFF)
GRANULAR KSPACE LATTE MANYBODY MC MISC MOLECULE OPT PERI
POEMS QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI
USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK
USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF
USER-FEP USER-INTEL USER-MANIFOLD USER-MEAMC USER-MESODPD
USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE USER-OMP
USER-PHONON USER-PTM USER-QTB USER-REACTION USER-REAXC
USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF
USER-YAFF)
foreach(PKG ${WIN_PACKAGES})
set(PKG_${PKG} ON CACHE BOOL "" FORCE)
endforeach()
# these two packages require a full MPI implementation
if(BUILD_MPI)
set(PKG_MPIIO ON CACHE BOOL "" FORCE)
set(PKG_USER-LB ON CACHE BOOL "" FORCE)
endif()
set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE)
set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE)
set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE)
set(CMAKE_TUNE_FLAGS "" CACHE STRING "" FORCE)
set(BUILD_TOOLS ON CACHE BOOL "" FORCE)
set(CMAKE_INSTALL_PREFIX "${CMAKE_CURRENT_BINARY_DIR}/lammps-installer")

2
doc/src/Build_package.rst
View File

@ -151,9 +151,9 @@ one of them as a starting point and customize it to your needs.
cmake -C ../cmake/presets/nolib.cmake [OPTIONS] ../cmake # disable packages that do require extra libraries or tools
cmake -C ../cmake/presets/clang.cmake [OPTIONS] ../cmake # change settings to use the Clang compilers by default
cmake -C ../cmake/presets/intel.cmake [OPTIONS] ../cmake # change settings to use the Intel compilers by default
cmake -C ../cmake/presets/mingw.cmake [OPTIONS] ../cmake # enable packages compatible with MinGW compilers for Windows
cmake -C ../cmake/presets/all_on.cmake [OPTIONS] ../cmake # enable all packages
cmake -C ../cmake/presets/all_off.cmake [OPTIONS] ../cmake # disable all packages
mingw64-cmake -C ../cmake/presets/mingw-cross.cmake [OPTIONS] ../cmake # compile with MinGW cross compilers
.. note::

14
doc/src/Build_windows.rst
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@ -83,10 +83,16 @@ traditional build system, but CMake has also been successfully tested
using the mingw32-cmake and mingw64-cmake wrappers that are bundled
with the cross-compiler environment on Fedora machines. A CMake preset
selecting all packages compatible with this cross-compilation build
is provided. You will likely need to disable the GPU package unless you
download and install the contents of the pre-compiled `OpenCL ICD loader library <https://download.lammps.org/thirdparty/opencl-win-devel.tar.gz>`_
into your MinGW64 cross-compiler environment. The cross-compilation
currently will only produce non-MPI serial binaries.
is provided. The GPU package can only be compiled with OpenCL support
and you need to download and install the pre-compiled
`OpenCL ICD loader library <https://download.lammps.org/thirdparty/opencl-win-devel.tar.gz>`_
into your MinGW64 cross-compiler environment. With CMake this will be
done transparently. To compile with MPI support, a pre-compiled
library and the corresponding header files are required. There is
`one package for 32-bit Windows <https://download.lammps.org/thirdparty/mpich2-win32-devel.tar.gz>`_
and `a second package for 64-bit Windows <https://download.lammps.org/thirdparty/mpich2-win64-devel.tar.gz>`_.
When building with CMake, the matching package will be downloaded
automatically, but MPI support has to be explicitly enabled with ``-DBUILD_MPI=on``.
Please keep in mind, though, that this only applies to **compiling** LAMMPS.
Whether the resulting binaries do work correctly is not tested by the

2
doc/src/pair_style.rst
View File

@ -140,6 +140,8 @@ accelerated styles exist.
* :doc:`coul/long/cs <pair_cs>` - long-range Coulombic potential and core/shell
* :doc:`coul/long/soft <pair_fep_soft>` - long-range Coulombic potential with a soft core
* :doc:`coul/msm <pair_coul>` - long-range MSM Coulombics
* :doc:`coul/slater/cut <pair_coul>` - smeared out Coulombics
* :doc:`coul/slater/long <pair_coul>` - long-range smeared out Coulombics
* :doc:`coul/shield <pair_coul_shield>` - Coulombics for boron nitride for use with :doc:`ilp/graphene/hbn <pair_ilp_graphene_hbn>` potential
* :doc:`coul/streitz <pair_coul>` - Coulombics via Streitz/Mintmire Slater orbitals
* :doc:`coul/wolf <pair_coul>` - Coulombics via Wolf potential