VASP

VASP. The Vienna Ab initio Simulation Package: atomic scale materials modelling from first principles. Installaed version VASP 6.4.0.

Usage

Example script : testVasp.sh

#!/bin/bash

#SBATCH -J test-vasp
#SBATCH -o test-vasp_output_%j.out
#SBATCH -e test-vasp_error_%j.err
#SBATCH -p thin
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH --mem-per-cpu=4G

module load vasp/6.4.0 &>/dev/null
module load mkl/2023.2.0 &>/dev/null
module load openmpi/4.1.5 &>/dev/null

export OMP_NUM_THREADS=1

echo "Starting run at: `date`"

vasp_std > vasp.out

echo "Job finished at: `date`"

Submit with :

sbatch --account=your_project_ID testVasp.sh

More info :