[Wien] Slurm with omp/mpi

[Laurence Marks]

I am struggling a little to get stable performance for a large job using
slurm. It seems that default parameters are not good for Wien2k, so some
tweaking is needed. Some questions/requests for comments:

1) It looks like
#SBATCH --overlap
Is needed, and perhaps better "export SLURM_OVERLAP=1" in the job file.

2) Maybe also in parallel_options
setenv SLURM_MPI_TYPE pmi2
#If you are using Intel impi
setenv I_MPI_PMI pmi2
setenv SLURM_PROLOG none
( Or in the bash batch file).

3) Has anyone got mpi/omp parallel working using srun in WIEN_MPIRUN? I
have failed to date, I use mpirun to wrap around srun (ignoring the slurm
docu that srun should be used).

Comments, suggestions welcome.

--
Emeritus Professor Laurence Marks (Laurie)
Northwestern University
www.numis.northwestern.edu
https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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