#!/bin/bash -l
#SBATCH --job-name=cpmd_job
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=20
#SBATCH --mem=120G
#SBATCH --time=1:00:00
#SBATCH --mail-user=user@uni-hannover.de
#SBATCH --mail-type=END

# Compute node the job ran on
echo "Job ran on:" $HOSTNAME

# Load modules
module load GCC/8.3.0 OpenMPI/3.1.4 CPMD/4.3

# Change to work dir
cd $SLURM_SUBMIT_DIR
 
CPMD_INPUT=<your input file>
CPMD_OUTPUT=cpmd-job-${SLURM_JOB_ID}.log
PP_PATH=<path to the location of pseudo-potentials>

srun cpmd.x ${CPMD_INPUT} ${PP_PATH} > ${CPMD_OUTPUT}