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Created a 2nd metamake.sh file (metamake_MPI.sh) which will link an M…
…PI library to GOMC. Setup CMake to recognize an argument called -DGOMC_MPI=on which will locate and link MPI. A new macro called GOMC_LIB_MPI exists which will allow for logic branches in Main which will setup and run a multi-sim. This code also has underlying thread-mpi linking if -DGOMC_MPI=on isn't provided, but MPI and thread-MPI are mutually exclusive. If -DGOMC_MPI=on is given, thread-MPI is turned off. Thread-MPI will not be introduced into GOMC as of right now. It will eventually be useful for single replica domain-decomposition.
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Greg Schwing
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Oct 24, 2019
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| Original file line number | Diff line number | Diff line change |
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| # | ||
| # This file is part of the GROMACS molecular simulation package. | ||
| # | ||
| # Copyright (c) 2012,2013,2014,2015,2016,2019, by the GROMACS development team, led by | ||
| # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, | ||
| # and including many others, as listed in the AUTHORS file in the | ||
| # top-level source directory and at http://www.gromacs.org. | ||
| # | ||
| # GROMACS is free software; you can redistribute it and/or | ||
| # modify it under the terms of the GNU Lesser General Public License | ||
| # as published by the Free Software Foundation; either version 2.1 | ||
| # of the License, or (at your option) any later version. | ||
| # | ||
| # GROMACS is distributed in the hope that it will be useful, | ||
| # but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
| # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU | ||
| # Lesser General Public License for more details. | ||
| # | ||
| # You should have received a copy of the GNU Lesser General Public | ||
| # License along with GROMACS; if not, see | ||
| # http://www.gnu.org/licenses, or write to the Free Software Foundation, | ||
| # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. | ||
| # | ||
| # If you want to redistribute modifications to GROMACS, please | ||
| # consider that scientific software is very special. Version | ||
| # control is crucial - bugs must be traceable. We will be happy to | ||
| # consider code for inclusion in the official distribution, but | ||
| # derived work must not be called official GROMACS. Details are found | ||
| # in the README & COPYING files - if they are missing, get the | ||
| # official version at http://www.gromacs.org. | ||
| # | ||
| # 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(GOMC_MPI) | ||
| if(GOMC_THREAD_MPI) | ||
| message(STATUS "MPI is not compatible with thread-MPI. Disabling thread-MPI.") | ||
| set(GOMC_THREAD_MPI OFF CACHE BOOL | ||
| "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" FORCE) | ||
| 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 ) | ||
|
|
||
| # 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_C_FOUND) | ||
| set(MPI_COMPILE_FLAGS ${MPI_C_COMPILE_FLAGS}) | ||
| set(MPI_LINKER_FLAGS ${MPI_C_LINK_FLAGS}) | ||
| include_directories(SYSTEM ${MPI_C_INCLUDE_PATH}) | ||
| list(APPEND GOMC_COMMON_LIBRARIES ${MPI_C_LIBRARIES}) | ||
| endif() | ||
| set(MPI_FOUND ${MPI_C_FOUND}) | ||
| 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} $ENV{MPI_HOME} | ||
| PATH_SUFFIXES bin | ||
| DOC "Executable for running MPI programs.") | ||
|
|
||
| set(MPIEXEC_NUMPROC_FLAG "-np" CACHE STRING "Flag used by MPI to specify the number of processes for MPIEXEC; the next option will be the number of processes.") | ||
| set(MPIEXEC_PREFLAGS "" CACHE STRING "These flags will be directly before the executable that is being run by MPIEXEC.") | ||
| set(MPIEXEC_POSTFLAGS "" CACHE STRING "These flags will come after all flags given to MPIEXEC.") | ||
| set(MPIEXEC_MAX_NUMPROCS "2" CACHE STRING "Maximum number of processors available to run MPI applications.") | ||
| mark_as_advanced(MPIEXEC MPIEXEC_NUMPROC_FLAG MPIEXEC_PREFLAGS MPIEXEC_POSTFLAGS MPIEXEC_MAX_NUMPROCS) | ||
| endif() | ||
|
|
||
| if(MPI_FOUND) | ||
| include(${PROJECT_SOURCE_DIR}/CMake/GOMCTestMPI_IN_PLACE.cmake) | ||
| if (GOMC_MPI_IN_PLACE) | ||
| GOMC_test_mpi_in_place(MPI_IN_PLACE_EXISTS) | ||
| endif() | ||
|
|
||
| # Find path of the mpi compilers | ||
| if (${MPI_C_FOUND}) | ||
| get_filename_component(_mpi_c_compiler_path "${MPI_C_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) | ||
| endif() | ||
| 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) | ||
| endif() | ||
| 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_C above.") | ||
| endif() | ||
|
|
||
| set(GOMC_LIB_MPI 1) | ||
| endif() |
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