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#!/bin/bash --login
#SBATCH --job-name="TASK_1"
#SBATCH --nodes=4 # the number of ranks (total)
#SBATCH --ntasks-per-node=12 # the number of ranks per node
##SBATCH --ntasks-per-core=1 # enable this if you want hyperthreading
#SBATCH --cpus-per-task=1 # use this for threaded applications
#SBATCH --time=00:20:00
#SBATCH --constraint=gpu
#SBATCH --account=s904
##SBATCH --partition=normal
#SBATCH --output="c1"


module load daint-gpu
export CRAY_CUDA_MPS=1
module load CP2K


srun -n $SLURM_NTASKS --ntasks-per-node=$SLURM_NTASKS_PER_NODE -c $SLURM_CPUS_PER_TASK --cpu_bind=rank --hint=nomultithread  cp2k.psmp -i cp2k.inp > cp2k.out