Molcas Forum

roma28

Member

Registered: 2021-08-15

Posts: 6

Specifying MPI implementation

I want to compile OpenMolcas using IntelMPI which I've selected on our HPC cluster using mpi-select.

Than I run

cmake -D LINALG=MKL -D MKLROOT=/opt/intel/composerxe/mkl  -D MPI=ON -D OPENMP=ON -D GA=ON -D PYTHON_EXECUTABLE=/opt/shared/anaconda/anaconda3/bin/python ../OpenMolcas-master

from build directory.

Cmake gives me (the rest of the output is omitted for clarity):

Configuring with MPI parallellization:
-- Found MPI_C: /usr/lib64/mpi/gcc/openmpi/lib64/libmpi.so (found version "3.0") 
-- Found MPI_Fortran: /usr/lib64/mpi/gcc/openmpi/lib64/libmpi_usempi.so (found version "3.0") 
-- Found MPI: TRUE (found version "3.0")  
-- MPI_C_INCLUDE_PATH: /usr/lib64/mpi/gcc/openmpi/include
-- MPI_Fortran_INCLUDE_PATH: /usr/lib64/mpi/gcc/openmpi/include;/usr/lib64/mpi/gcc/openmpi/lib64
-- MPI_C_LIBRARIES: /usr/lib64/mpi/gcc/openmpi/lib64/libmpi.so
-- MPI_Fortran_LIBRARIES: /usr/lib64/mpi/gcc/openmpi/lib64/libmpi_usempi.so;/usr/lib64/mpi/gcc/openmpi/lib64/libmpi_mpifh.so;/usr/lib64/mpi/gcc/openmpi/lib64/libmpi.so
-- MPIEXEC: /usr/lib64/mpi/gcc/openmpi/bin/mpiexec
-- MPI_IMPLEMENTATION: openmpi

even if IntelMPI is active (I've checked it using

which mpirun

and it gave me the IntelMPI directory).

So, is there a CMake variable to specify which MPI implementation to use?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: Specifying MPI implementation

Try setting MPI_C_COMPILER and MPI_Fortran_COMPILER to the IntelMPI wrappers (probably mpiicc & mpiifort).

roma28

Member

Registered: 2021-08-15

Posts: 6

Re: Specifying MPI implementation

I've tried it, it picks up right MPI libraries but it still identifies MPI implementation incorectly and takes wrong mpiexec:

-- MPI_C_INCLUDE_PATH: /mnt/storage/opt/intel/impi/5.0.1.035/intel64/include
-- MPI_Fortran_INCLUDE_PATH: /mnt/storage/opt/intel/impi/5.0.1.035/intel64/include
-- MPI_C_LIBRARIES: /mnt/storage/opt/intel/impi/5.0.1.035/intel64/lib/libmpifort.so;/mnt/storage/opt/intel/impi/5.0.1.035/intel64/lib/release/libmpi.so;/mnt/storage/opt/intel/impi/5.0.1.035/intel64/lib/libmpigi.a;/usr/lib64/libdl.so;/usr/lib64/librt.so;/usr/lib64/libpthread.so
-- MPI_Fortran_LIBRARIES: /mnt/storage/opt/intel/impi/5.0.1.035/intel64/lib/libmpifort.so;/mnt/storage/opt/intel/impi/5.0.1.035/intel64/lib/release/libmpi.so;/mnt/storage/opt/intel/impi/5.0.1.035/intel64/lib/libmpigi.a;/usr/lib64/libdl.so;/usr/lib64/librt.so;/usr/lib64/libpthread.so
-- MPIEXEC: /usr/lib64/mpi/gcc/openmpi/bin/mpiexec
-- MPI_IMPLEMENTATION: openmpi

I'll try substitute the mpiexec in configuration files.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: Specifying MPI implementation

You could also try setting MPIEXEC_EXECUTABLE and/or MPI_HOME or other variables. See https://cmake.org/cmake/help/latest/module/FindMPI.html

roma28

Member

Registered: 2021-08-15

Posts: 6

Re: Specifying MPI implementation

After lots of research, trial and error I've found that on our cluster IntelMPI is compiled using GCC not Intel compilers.

It means I can not compile OpenMolcas using Intel compilers, so I'll stick to GCC compiles and OpenMPI installation.