Hi everyone,
I am installing gromacs(2019) on my desktop. I could successfully install gromacs but when building mpi version it shows the following error. I have applied all the possible ways, searched online, updated cmake, openmpi and everything but no good results. Can anyone please share his/her experience.
tests-2019.2/
-- Could NOT find MPI_C (missing: MPI_C_LIB_NAMES MPI_C_HEADER_DIR MPI_C_WORKS)
-- Could NOT find MPI_CXX (missing: MPI_CXX_LIB_NAMES MPI_CXX_HEADER_DIR MPI_CXX_WORKS)
-- Could NOT find MPI (missing: MPI_C_FOUND MPI_CXX_FOUND)
CMake Error at cmake/gmxManageMPI.cmake:169 (message):
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.
Call Stack (most recent call first):
CMakeLists.txt:460 (include)
-- Configuring incomplete, errors occurred!
See also "/home/khan/gromacs-2019.2/build/CMakeFiles/CMakeOutput.log".
See also "/home/khan/gromacs-2019.2/build/CMakeFiles/CMakeError.log".
You have changed variables that require your cache to be deleted.
Configure will be re-run and you may have to reset some variables.
The following variables have changed:
CMAKE_C_COMPILER= gcc
-- Generating done
CMake Warning:
Manually-specified variables were not used by the project:
REGRESSIONTEST_PATH
-- Build files have been written to: /home/khan/gromacs-2019.2/build
You need to install an MPI distribution, too such as OpenMPI. This makes the mpi compilers availabe, such as mpicc.
I prefer mpich2 over OpenMPI as it is more robust for my applications. Both provide their flavours of mpicc which is a wrapper around gcc and other middleware/binaries. I dont know what gromacs is, but if it is regular configure-make-make install, then any one of these may take arguments which will install their fav flavour of mpich2/OpenMPI, as well as other dependencies.
To keep it all in order, it may be useful to install it as a user rather than a system wide install. The latter would mean that you may have a more difficult time tracking what you installed as regards gromacs.
@Kadache Nabil @Sanjay Kharche
i installled mpich2 and it worked for me. thank you very much
Well done! You may wish to post a process for building-installing gromacs including its dependencies such as mpich2 etc.!
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