python_packaging/sample_restraint/examples/job.sh

   1 #!/bin/bash
   2 #SBATCH -N 12
   3 #SBATCH --ntasks-per-node=1
   4 #SBATCH --cpus-per-task=20
   5 #SBATCH -t 00:60:00
   6 #SBATCH -p parallel
   7 #SBATCH -A kas_dev
   8
   9 # Run parallel program over Infiniband using OpenMPI
  10 module load gcc
  11 module load openmpi
  12
  13 srun python -m mpi4py restrained-ensemble.py 12