[slurm-users] Running Molpro with MPI?

[Loris Bennett]

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.bennett at fu-berlin.de