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35 # Manage the MPI setup, assuming that CMAKE_C_COMPILER is an MPI
39 message(STATUS "MPI is not compatible with thread-MPI. Disabling thread-MPI.")
40 set(GMX_THREAD_MPI OFF CACHE BOOL
41 "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" FORCE)
44 # Test the CMAKE_C_COMPILER for being an MPI (wrapper) compiler
45 TRY_COMPILE(MPI_FOUND ${CMAKE_BINARY_DIR}
46 "${CMAKE_SOURCE_DIR}/cmake/TestMPI.c"
49 # If CMAKE_C_COMPILER is not a MPI wrapper. Try to find MPI using cmake module as fall-back.
53 # workaround for rhel bug #1749463, cmake bug #18349, fixed in cmake-3.12.3
54 if(CMAKE_VERSION VERSION_LESS "3.12.3")
55 set(MPI_COMPILE_FLAGS)
56 foreach(_MPI_FLAG ${MPI_C_COMPILE_FLAGS})
57 set(MPI_COMPILE_FLAGS "${MPI_COMPILE_FLAGS} ${_MPI_FLAG}")
60 foreach(_MPI_FLAG ${MPI_C_LINK_FLAGS})
61 set(MPI_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${_MPI_FLAG}")
64 set(MPI_COMPILE_FLAGS ${MPI_C_COMPILE_FLAGS})
65 set(MPI_LINKER_FLAGS ${MPI_C_LINK_FLAGS})
67 include_directories(SYSTEM ${MPI_C_INCLUDE_PATH})
68 list(APPEND GMX_COMMON_LIBRARIES ${MPI_C_LIBRARIES})
70 set(MPI_FOUND ${MPI_C_FOUND})
72 # The following defaults are based on FindMPI.cmake in cmake
73 # 3.1.2. (That package does not actually do any detection of the
74 # flags, but if it ever does then we should re-visit how we use
75 # the package.) If we are compiling with an MPI wrapper
76 # compiler, then MPI_FOUND will be set above, and will mean that
77 # none of these cache variables are populated by the package. We
78 # need to do it manually so that test drivers can work using the
79 # standard machinery for CMake + FindMPI.cmake. Users will need
80 # to set these to suit their MPI setup in order for tests to
84 NAMES mpiexec mpirun lamexec srun aprun poe
85 HINTS ${MPI_HOME} $ENV{MPI_HOME}
87 DOC "Executable for running MPI programs.")
89 set(MPIEXEC_NUMPROC_FLAG "-np" CACHE STRING "Flag used by MPI to specify the number of processes for MPIEXEC; the next option will be the number of processes.")
90 set(MPIEXEC_PREFLAGS "" CACHE STRING "These flags will be directly before the executable that is being run by MPIEXEC.")
91 set(MPIEXEC_POSTFLAGS "" CACHE STRING "These flags will come after all flags given to MPIEXEC.")
92 set(MPIEXEC_MAX_NUMPROCS "2" CACHE STRING "Maximum number of processors available to run MPI applications.")
93 mark_as_advanced(MPIEXEC MPIEXEC_NUMPROC_FLAG MPIEXEC_PREFLAGS MPIEXEC_POSTFLAGS MPIEXEC_MAX_NUMPROCS)
97 include(gmxTestMPI_IN_PLACE)
99 gmx_test_mpi_in_place(MPI_IN_PLACE_EXISTS)
102 # Find path of the mpi compilers
104 get_filename_component(_mpi_c_compiler_path "${MPI_C_COMPILER}" PATH)
105 get_filename_component(_mpiexec_path "${MPIEXEC}" PATH)
107 get_filename_component(_cmake_c_compiler_path "${CMAKE_C_COMPILER}" PATH)
108 get_filename_component(_cmake_cxx_compiler_path "${CMAKE_CXX_COMPILER}" PATH)
111 # Test for and warn about unsuitable MPI versions
113 # Execute the ompi_info binary with the full path of the compiler wrapper
114 # found, otherwise we run the risk of false positives.
115 find_file(MPI_INFO_BIN ompi_info
116 HINTS ${_mpi_c_compiler_path} ${_mpiexec_path}
117 ${_cmake_c_compiler_path} ${_cmake_cxx_compiler_path}
119 NO_SYSTEM_ENVIRONMENT_PATH
120 NO_CMAKE_SYSTEM_PATH)
122 exec_program(${MPI_INFO_BIN}
124 OUTPUT_VARIABLE OPENMPI_TYPE
125 RETURN_VALUE OPENMPI_EXEC_RETURN)
126 if(OPENMPI_EXEC_RETURN EQUAL 0)
127 string(REGEX REPLACE ".*Open MPI: \([0-9]+\\.[0-9]*\\.?[0-9]*\).*" "\\1" OPENMPI_VERSION ${OPENMPI_TYPE})
128 if(OPENMPI_VERSION VERSION_LESS "1.4.1")
130 "CMake found OpenMPI version ${OPENMPI_VERSION} on your system. "
131 "There are known problems with GROMACS and OpenMPI version < 1.4.1. "
132 "Please consider updating your OpenMPI if your MPI wrapper compilers "
133 "are using the above OpenMPI version.")
135 if(OPENMPI_VERSION VERSION_EQUAL "1.8.6")
137 "CMake found OpenMPI version ${OPENMPI_VERSION} on your system. "
138 "This OpenMPI version is known to leak memory with GROMACS,"
139 "please update to a more recent version. ")
141 unset(OPENMPI_VERSION)
143 unset(OPENMPI_EXEC_RETURN)
146 unset(MPI_INFO_BIN CACHE)
148 # Execute the mpiname binary with the full path of the compiler wrapper
149 # found, otherwise we run the risk of false positives.
150 find_file(MPINAME_BIN mpiname
151 HINTS ${_mpi_c_compiler_path}
152 ${_cmake_c_compiler_path} ${_cmake_cxx_compiler_path}
154 NO_SYSTEM_ENVIRONMENT_PATH
155 NO_CMAKE_SYSTEM_PATH)
157 exec_program(${MPINAME_BIN}
159 OUTPUT_VARIABLE MVAPICH2_TYPE
160 RETURN_VALUE MVAPICH2_EXEC_RETURN)
161 if(MVAPICH2_EXEC_RETURN EQUAL 0)
162 string(REGEX MATCH "MVAPICH2" MVAPICH2_NAME ${MVAPICH2_TYPE})
163 # Want to check for MVAPICH2 in case some other library supplies mpiname
164 string(REGEX REPLACE "MVAPICH2 \([0-9]+\\.[0-9]*[a-z]?\\.?[0-9]*\)" "\\1" MVAPICH2_VERSION ${MVAPICH2_TYPE})
165 if(${MVAPICH2_NAME} STREQUAL "MVAPICH2" AND MVAPICH2_VERSION VERSION_LESS "1.5")
166 # This test works correctly even with 1.5a1
168 "CMake found MVAPICH2 version ${MVAPICH2_VERSION} on your system. "
169 "There are known problems with GROMACS and MVAPICH2 version < 1.5. "
170 "Please consider updating your MVAPICH2 if your MPI wrapper compilers "
171 "are using the above MVAPICH2 version.")
173 unset(MVAPICH2_VERSION)
176 unset(MVAPICH2_EXEC_RETURN)
179 unset(MPINAME_BIN CACHE)
182 "MPI support requested, but no MPI compiler found. Either set the "
183 "C-compiler (CMAKE_C_COMPILER) to the MPI compiler (often called mpicc), "
184 "or set the variables reported missing for MPI_C above.")