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#!/bin/bash
#SBATCH -t 12:00:00
#SBATCH -p standard96
#SBATCH -N 2
#SBATCH --tasks-per-node 96

module load anaconda3/2019.10
module load ase/3.19.1
module load impi/2019.59
module load gpaw/20.1.0

export SLURM_CPU_BIND=none

mpirun gpaw python my_input_scriptmyscript.py