VASP SLURM

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Sample Job Script for Serial Runs

#!/bin/bash
#SBATCH --job-name=<JOBNAME>
#SBATCH --mail-user=<EMAIL>
#SBATCH --mail-type=ALL
#SBATCH --output <my_job-%j.out>
#SBATCH --error <my_job-%j.err>
#SBATCH --nodes=1
#SBATCH --ntasks=16
#SBATCH --cpus-per-task=1
#SBATCH --ntasks-per-socket=8
#SBATCH --distribution=cyclic:cyclic
#SBATCH --mem-per-cpu=2G
#SBATCH --time=04:00:00
#SBATCH --account=<GROUP>
#SBATCH --array=<BEGIN-END>
 
module purge
module load intel/2018 openmpi/3.0.0 vasp/5.4.4

run --mpi=pmix vasp_std