#!/bin/sh
#SBATCH -n 1
#SBATCH -t 1:00
#SBATCH --job-name=your_submissionname2
#SBATCH -o log
#SBATCH -e err
#SBATCH --exclusive
#SBATCH --workdir=/home/your/path

cd $PWD
module load openmpi/intel/14.0/1.6.5
module load cp2k/4.1

mpirun cp2k.popt gasphase_sp_resp_cp2k.input  >& ./gasphase_sp_resp_cp2k.output