#!/bin/bash
#SBATCH -o /home/cluster/<group>/<user>/mydir/cp2k.%j.out
#SBATCH -D /home/cluster/<group>/<user>/mydir
#SBATCH -J <job_name>
#SBATCH --clusters=cm2
#SBATCH --partition=cm2_tiny
#SBATCH --qos=cm2_tiny
#SBATCH --get-user-env
#SBATCH --ntasks=28
#SBATCH --mail-type=end
#SBATCH --mail-user=<email_address>@<domain>
#SBATCH --export=NONE
#SBATCH --time=24:00:00
module load slurm_setup
module load cp2k
cd mydire <link to your data-set>
cp2k -n 28 inp.files >& out.log
| #!/bin/bash
# Job Name and Files (also --job-name)
#SBATCH -J jobname
#Output and error (also --output, --error):
#SBATCH -o ./%x.%j.out
#SBATCH -e ./%x.%j.err
#Initial working directory (also --chdir):
#SBATCH -D ./
#Notification and type
#SBATCH --mail-type=END
#SBATCH --mail-user=insert_your_email_here
# Wall clock limit:
#SBATCH --time=24:00:00
#SBATCH --no-requeue
#Setup of execution environment
#SBATCH --export=NONE
#SBATCH --get-user-env
#SBATCH --account=insert your_projectID_here
#SBATCH --partition=insert test, micro, general, large or fat
module load slurm_setup
module load cp2k
cd $HOME/mydir
mpiexec -n 160 cp2k.popt inp.files >& out.log |