Hi,
We have got Molpro 2015.1.2 running with Slurm and MPI, but were
wondering whether anyone has a more elegant solution than the following :
module load Molpro/mpp-2015.1.2.linux_x86_64_openmp iimpi/2018b
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
NLIST=$(scontrol show hostname $SLRUM_JOB_NODELIST | paste -d, -s)
export MOLPROVERSION=molpro
LIBMOLPATH=/trinity/shared/easybuild/software/Molpro/mpp-2015.1.2.linux_x86_64_openmp/lib/
## Check output in case of problems. Use the newer mpiexec.hydra (e.g.
## from the intel mpi path instead of the one that comes with molpro 2015).
which mpiexec.hydra
... # Set a bunch of environment variables for directories
mpiexec.hydra --host ${NLIST} --launcher srun -np $SLURM_NTASKS molpro.exe -L
$LIBMOLPATH $PROJECT/$INPUT -d $TMPDIR -I$INTDIR -W$WFUDIR
In particular it would be nice to be able to run some thing like:
srun molpro ...
and also get rid of the hostlist stuff. All our attempts in that
direction failed with
srun: error: Unable to create step for job 12345: Requested node configuration
is not available
Cheers,
Loris
--
Dr. Loris Bennett (Mr.)
ZEDAT, Freie Universität Berlin Email loris.benn...@fu-berlin.de
