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Linux-Cluster and SuperMUC-NG (SLURM) |
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#!/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
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Then submit the job script using sbatch (SLURM) or llsubmit (LoadLeveler) commands.
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