script_VASP.sh – SUPERCOMPUTER EDUCATION AND RESEARCH CENTRE

#!/bin/bash
#SBATCH --job-name=sup4
#SBATCH --nodes=64
#SBATCH --ntasks-per-node=48
#SBATCH --time=00:30:00
#SBATCH --output=slurm-%A.out
#SBATCH --error=slurm-%A.err
#SBATCH --partition=<queue name>

module load spack

source /home-ext/apps/spack/share/spack/setup-env.csh
module load compiler/intel/2020.4.304

mpiexec.hydra -n $SLURM_NTASKS /home/phd/18/mrcmanoj/softwares/vasp-intel/bin/vasp_std | tee log