Running python scripts

Serial

$ python script.py
$ gpaw python [--dry-run=N] script.py

Using MPI

$ gpaw -P8 python script.py
$ mpiexec -n 8 gpaw python script.py

Warning

Almost the same as mpiexec -n 8 python script.py but not quite!

Use $GPAW_MPI_OPTIONS to pass options to mpiexec (like --oversubscribe).

Submit to a queue

Write a script.sh file with some magic Slurm/PBS/… stuff that you can sbatch/qsub/…:

#!/bin/sh
mpiexec gpaw python script.py

Alternatives:

  1. gpaw sbatch -- [sbatch options] script.py [script options]

  2. mq submit script.py -R 8:1h (see MyQueue)