# To help us fund GROMACS development, we humbly ask that you cite
# the research papers on the package. Check out http://www.gromacs.org.
-# Manage the MPI setup, assuming that CMAKE_C_COMPILER is an MPI
-# (wrapper) compiler.
if (GMX_MPI)
if (GMX_THREAD_MPI)
message(STATUS "MPI is not compatible with thread-MPI. Disabling thread-MPI.")
set(GMX_THREAD_MPI OFF CACHE BOOL
"Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" FORCE)
endif ()
+ set(GMX_LIB_MPI 1)
+else ()
+ set(GMX_LIB_MPI 0)
+endif ()
- # Test the CMAKE_C_COMPILER for being an MPI (wrapper) compiler
- TRY_COMPILE(MPI_FOUND ${CMAKE_BINARY_DIR}
- "${CMAKE_SOURCE_DIR}/cmake/TestMPI.cpp"
- COMPILE_DEFINITIONS)
+# Manage the MPI setup.
+# Note that we may want to execute tests or Python with MPI,
+# even if we are not using an MPI-enabled GROMACS build.
+#TODO(#3672): find_package(MPI COMPONENTS ...)
+find_package(MPI)
+if (GMX_LIB_MPI)
+ if (NOT MPI_CXX_FOUND)
+ message(FATAL_ERROR
+ "MPI support requested, but no suitable MPI compiler found. Either set the "
+ "MPI_CXX_COMPILER to the MPI compiler wrapper (often called mpicxx or mpic++), "
+ "set CMAKE_CXX_COMPILER to a default-MPI-enabled compiler, "
+ "or set the variables reported missing for MPI_CXX above.")
+ elseif (MPI_CXX_VERSION VERSION_LESS 2.0)
+ message(FATAL_ERROR "MPI version 2.0 or higher is required. Please update your MPI library.")
+ endif ()
+ # TODO(#3672): Replace usage of `MPI_LINKER_FLAGS` with MPI_LINK_FLAGS,
+ # MPI_<lang>_LINK_FLAGS, or target_link_libraries(... MPI::MPI_CXX)
+ set(MPI_LINKER_FLAGS ${MPI_CXX_LINK_FLAGS})
+ separate_arguments(MPI_CXX_LINK_FLAGS)
+ #TODO(#3672, #3776): These should be acquired through the MPI::MPI_CXX target.
+ include_directories(SYSTEM ${MPI_CXX_INCLUDE_PATH})
+ list(APPEND GMX_COMMON_LIBRARIES ${MPI_CXX_LIBRARIES})
+endif ()
- # If CMAKE_C_COMPILER is not a MPI wrapper. Try to find MPI using cmake module as fall-back.
- if (NOT MPI_FOUND)
- find_package(MPI)
- if (MPI_CXX_VERSION VERSION_LESS 2.0)
- message(FATAL_ERROR "MPI version 2.0 or higher is required. Please update your MPI library.")
- endif ()
- if (MPI_CXX_FOUND)
- set(MPI_COMPILE_FLAGS ${MPI_CXX_COMPILE_FLAGS})
- separate_arguments(MPI_COMPILE_FLAGS)
- set(MPI_LINKER_FLAGS ${MPI_CXX_LINK_FLAGS})
- separate_arguments(MPI_CXX_LINK_FLAGS)
- include_directories(SYSTEM ${MPI_CXX_INCLUDE_PATH})
- list(APPEND GMX_COMMON_LIBRARIES ${MPI_CXX_LIBRARIES})
- endif ()
- set(MPI_FOUND ${MPI_CXX_FOUND})
+if (GMX_LIB_MPI)
+ # Test for and warn about unsuitable MPI versions
+ # Find path of the mpi compilers
+ if (${MPI_CXX_FOUND})
+ get_filename_component(_mpi_c_compiler_path "${MPI_CXX_COMPILER}" PATH)
+ get_filename_component(_mpiexec_path "${MPIEXEC_EXECUTABLE}" PATH)
else ()
- # The following defaults are based on FindMPI.cmake in cmake
- # 3.1.2. (That package does not actually do any detection of the
- # flags, but if it ever does then we should re-visit how we use
- # the package.) If we are compiling with an MPI wrapper
- # compiler, then MPI_FOUND will be set above, and will mean that
- # none of these cache variables are populated by the package. We
- # need to do it manually so that test drivers can work using the
- # standard machinery for CMake + FindMPI.cmake. Users will need
- # to set these to suit their MPI setup in order for tests to
- # work.
-
- find_program(MPIEXEC
- NAMES mpiexec mpirun lamexec srun aprun poe
- HINTS ${MPI_HOME} $ENV{MPI_HOME}
- PATH_SUFFIXES bin
- DOC "Executable for running MPI programs.")
-
- set(MPIEXEC_NUMPROC_FLAG "-np" CACHE STRING "Flag used by MPI to specify the number of processes for MPIEXEC; the next option will be the number of processes.")
- set(MPIEXEC_PREFLAGS "" CACHE STRING "These flags will be directly before the executable that is being run by MPIEXEC.")
- set(MPIEXEC_POSTFLAGS "" CACHE STRING "These flags will come after all flags given to MPIEXEC.")
- set(MPIEXEC_MAX_NUMPROCS "2" CACHE STRING "Maximum number of processors available to run MPI applications.")
- mark_as_advanced(MPIEXEC MPIEXEC_NUMPROC_FLAG MPIEXEC_PREFLAGS MPIEXEC_POSTFLAGS MPIEXEC_MAX_NUMPROCS)
+ get_filename_component(_cmake_c_compiler_path "${CMAKE_C_COMPILER}" PATH)
+ get_filename_component(_cmake_cxx_compiler_path "${CMAKE_CXX_COMPILER}" PATH)
endif ()
- if (MPI_FOUND)
- # Find path of the mpi compilers
- if (${MPI_CXX_FOUND})
- get_filename_component(_mpi_c_compiler_path "${MPI_CXX_COMPILER}" PATH)
- get_filename_component(_mpiexec_path "${MPIEXEC}" PATH)
- else ()
- get_filename_component(_cmake_c_compiler_path "${CMAKE_C_COMPILER}" PATH)
- get_filename_component(_cmake_cxx_compiler_path "${CMAKE_CXX_COMPILER}" PATH)
- endif ()
-
- # Test for and warn about unsuitable MPI versions
- #
- # Execute the ompi_info binary with the full path of the compiler wrapper
- # found, otherwise we run the risk of false positives.
- find_file(MPI_INFO_BIN ompi_info
- HINTS ${_mpi_c_compiler_path} ${_mpiexec_path}
- ${_cmake_c_compiler_path} ${_cmake_cxx_compiler_path}
- NO_DEFAULT_PATH
- NO_SYSTEM_ENVIRONMENT_PATH
- NO_CMAKE_SYSTEM_PATH)
- if (MPI_INFO_BIN)
- exec_program(${MPI_INFO_BIN}
- ARGS -v ompi full
- OUTPUT_VARIABLE OPENMPI_TYPE
- RETURN_VALUE OPENMPI_EXEC_RETURN)
- if (OPENMPI_EXEC_RETURN EQUAL 0)
- string(REGEX REPLACE ".*Open MPI: \([0-9]+\\.[0-9]*\\.?[0-9]*\).*" "\\1" OPENMPI_VERSION ${OPENMPI_TYPE})
- if (OPENMPI_VERSION VERSION_LESS "1.4.1")
- MESSAGE(WARNING
- "CMake found OpenMPI version ${OPENMPI_VERSION} on your system. "
- "There are known problems with GROMACS and OpenMPI version < 1.4.1. "
- "Please consider updating your OpenMPI if your MPI wrapper compilers "
- "are using the above OpenMPI version.")
- endif ()
- if (OPENMPI_VERSION VERSION_EQUAL "1.8.6")
- MESSAGE(WARNING
- "CMake found OpenMPI version ${OPENMPI_VERSION} on your system. "
- "This OpenMPI version is known to leak memory with GROMACS,"
- "please update to a more recent version. ")
- endif ()
- unset(OPENMPI_VERSION)
- unset(OPENMPI_TYPE)
- unset(OPENMPI_EXEC_RETURN)
+ # Execute the ompi_info binary with the full path of the compiler wrapper
+ # found, otherwise we run the risk of false positives.
+ find_file(MPI_INFO_BIN ompi_info
+ HINTS ${_mpi_c_compiler_path} ${_mpiexec_path}
+ ${_cmake_c_compiler_path} ${_cmake_cxx_compiler_path}
+ NO_DEFAULT_PATH
+ NO_SYSTEM_ENVIRONMENT_PATH
+ NO_CMAKE_SYSTEM_PATH)
+ if (MPI_INFO_BIN)
+ exec_program(${MPI_INFO_BIN}
+ ARGS -v ompi full
+ OUTPUT_VARIABLE OPENMPI_TYPE
+ RETURN_VALUE OPENMPI_EXEC_RETURN)
+ if (OPENMPI_EXEC_RETURN EQUAL 0)
+ string(REGEX REPLACE ".*Open MPI: \([0-9]+\\.[0-9]*\\.?[0-9]*\).*" "\\1" OPENMPI_VERSION ${OPENMPI_TYPE})
+ if (OPENMPI_VERSION VERSION_LESS "1.4.1")
+ MESSAGE(WARNING
+ "CMake found OpenMPI version ${OPENMPI_VERSION} on your system. "
+ "There are known problems with GROMACS and OpenMPI version < 1.4.1. "
+ "Please consider updating your OpenMPI if your MPI wrapper compilers "
+ "are using the above OpenMPI version.")
+ endif ()
+ if (OPENMPI_VERSION VERSION_EQUAL "1.8.6")
+ MESSAGE(WARNING
+ "CMake found OpenMPI version ${OPENMPI_VERSION} on your system. "
+ "This OpenMPI version is known to leak memory with GROMACS,"
+ "please update to a more recent version. ")
endif ()
+ unset(OPENMPI_VERSION)
+ unset(OPENMPI_TYPE)
+ unset(OPENMPI_EXEC_RETURN)
endif ()
- unset(MPI_INFO_BIN CACHE)
+ endif ()
+ unset(MPI_INFO_BIN CACHE)
- # Execute the mpiname binary with the full path of the compiler wrapper
- # found, otherwise we run the risk of false positives.
- find_file(MPINAME_BIN mpiname
- HINTS ${_mpi_c_compiler_path}
- ${_cmake_c_compiler_path} ${_cmake_cxx_compiler_path}
- NO_DEFAULT_PATH
- NO_SYSTEM_ENVIRONMENT_PATH
- NO_CMAKE_SYSTEM_PATH)
- if (MPINAME_BIN)
- exec_program(${MPINAME_BIN}
- ARGS -n -v
- OUTPUT_VARIABLE MVAPICH2_TYPE
- RETURN_VALUE MVAPICH2_EXEC_RETURN)
- if (MVAPICH2_EXEC_RETURN EQUAL 0)
- string(REGEX MATCH "MVAPICH2" MVAPICH2_NAME ${MVAPICH2_TYPE})
- # Want to check for MVAPICH2 in case some other library supplies mpiname
- string(REGEX REPLACE "MVAPICH2 \([0-9]+\\.[0-9]*[a-z]?\\.?[0-9]*\)" "\\1" MVAPICH2_VERSION ${MVAPICH2_TYPE})
- if (${MVAPICH2_NAME} STREQUAL "MVAPICH2" AND MVAPICH2_VERSION VERSION_LESS "1.5")
- # This test works correctly even with 1.5a1
- MESSAGE(WARNING
- "CMake found MVAPICH2 version ${MVAPICH2_VERSION} on your system. "
- "There are known problems with GROMACS and MVAPICH2 version < 1.5. "
- "Please consider updating your MVAPICH2 if your MPI wrapper compilers "
- "are using the above MVAPICH2 version.")
- endif ()
- unset(MVAPICH2_VERSION)
- unset(MVAPICH2_NAME)
- unset(MVAPICH2_TYPE)
- unset(MVAPICH2_EXEC_RETURN)
+ # Execute the mpiname binary with the full path of the compiler wrapper
+ # found, otherwise we run the risk of false positives.
+ find_file(MPINAME_BIN mpiname
+ HINTS ${_mpi_c_compiler_path}
+ ${_cmake_c_compiler_path} ${_cmake_cxx_compiler_path}
+ NO_DEFAULT_PATH
+ NO_SYSTEM_ENVIRONMENT_PATH
+ NO_CMAKE_SYSTEM_PATH)
+ if (MPINAME_BIN)
+ exec_program(${MPINAME_BIN}
+ ARGS -n -v
+ OUTPUT_VARIABLE MVAPICH2_TYPE
+ RETURN_VALUE MVAPICH2_EXEC_RETURN)
+ if (MVAPICH2_EXEC_RETURN EQUAL 0)
+ string(REGEX MATCH "MVAPICH2" MVAPICH2_NAME ${MVAPICH2_TYPE})
+ # Want to check for MVAPICH2 in case some other library supplies mpiname
+ string(REGEX REPLACE "MVAPICH2 \([0-9]+\\.[0-9]*[a-z]?\\.?[0-9]*\)" "\\1" MVAPICH2_VERSION ${MVAPICH2_TYPE})
+ if (${MVAPICH2_NAME} STREQUAL "MVAPICH2" AND MVAPICH2_VERSION VERSION_LESS "1.5")
+ # This test works correctly even with 1.5a1
+ MESSAGE(WARNING
+ "CMake found MVAPICH2 version ${MVAPICH2_VERSION} on your system. "
+ "There are known problems with GROMACS and MVAPICH2 version < 1.5. "
+ "Please consider updating your MVAPICH2 if your MPI wrapper compilers "
+ "are using the above MVAPICH2 version.")
endif ()
+ unset(MVAPICH2_VERSION)
+ unset(MVAPICH2_NAME)
+ unset(MVAPICH2_TYPE)
+ unset(MVAPICH2_EXEC_RETURN)
endif ()
- unset(MPINAME_BIN CACHE)
- else ()
- message(FATAL_ERROR
- "MPI support requested, but no MPI compiler found. Either set the "
- "C-compiler (CMAKE_C_COMPILER) to the MPI compiler (often called mpicc), "
- "or set the variables reported missing for MPI_CXX above.")
endif ()
+ unset(MPINAME_BIN CACHE)
+endif () # end if(GMX_LIB_MPI)
- set(GMX_LIB_MPI 1)
+# Look for MPI process launchers that may be missed, especially if we didn't
+# need to find the full MPI library build system support.
+if (NOT MPIEXEC_EXECUTABLE)
+ find_program(MPIEXEC
+ NAMES mpiexec mpirun lamexec srun aprun poe
+ HINTS ${MPI_HOME} $ENV{MPI_HOME}
+ PATH_SUFFIXES bin
+ DOC "Executable for running MPI programs.")
+
+ set(MPIEXEC_EXECUTABLE "$MPIEXEC")
+ set(MPIEXEC_NUMPROC_FLAG "-np" CACHE STRING "Flag used by MPI to specify the number of processes for MPIEXEC; the next option will be the number of processes.")
+ set(MPIEXEC_PREFLAGS "" CACHE STRING "These flags will be directly before the executable that is being run by MPIEXEC.")
+ set(MPIEXEC_POSTFLAGS "" CACHE STRING "These flags will come after all flags given to MPIEXEC.")
+ set(MPIEXEC_MAX_NUMPROCS "2" CACHE STRING "Maximum number of processors available to run MPI applications.")
+ mark_as_advanced(MPIEXEC MPIEXEC_NUMPROC_FLAG MPIEXEC_PREFLAGS MPIEXEC_POSTFLAGS MPIEXEC_MAX_NUMPROCS)
endif ()
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff