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Linux-Cluster and SuperMUC-NG (SLURM)

#!/bin/bash
#SBATCH -o /home/cluster/<group>/<user>/mydir/cp2k./%x.%j.%N.out 
#SBATCH -D /home/cluster/<group>/<user>/mydir./
#SBATCH -J <job_name>
#SBATCH --clusters=mpp1
=cm2_tiny
#SBATCH --partition=cm2_tiny
#SBATCH --nodes=1-1
#SBATCH --get-user-env #SBATCH --cpus-ntasksper-task=3228 #SBATCH --mail-type=end #SBATCH --mail-user=<email_address>@<domain> #SBATCH --export=NONE #SBATCH --time=24:00:00 source /etc/profile.d/modules.sh cd mydire <link to your data-set> module load molpro molpro -n 3228 inp.files >& out.log


Then submit the job script using sbatch (SLURM) or llsubmit (LoadLeveler) commands.

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