CP2K

cp2k.sbatch demonstrates how to run CP2K. cp2k-H2O.tgz is a tarball with the H2O CP2K input deck used for this example.

#!/bin/sh

#SBATCH --output=cp2k-%j.out
#SBATCH --constraint=ib
#SBATCH --exclusive
#SBATCH --nodes=2

module load cp2k

mpirun cp2k.popt H2O-32.inp

You can submit to the queue with this command:

sbatch cp2k.sbatch