Running python scripts


$ python
$ gpaw python [--dry-run=N]

Using MPI

$ gpaw -P8 python
$ mpiexec -n 8 gpaw python


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

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

Submit to a queue

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

mpiexec gpaw python


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

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