#!/bin/bash #SBATCH -J my_job_LiMnO2 #SBATCH -N 1 #SBATCH -n 16 #SBATCH -o %x.e%j #SBATCH -e %x.e%j.err #SBATCH --mem-per-cpu=7675 #SBATCH -p AMG-medium module load Compiler/Intel/17u8 Q-Ch/VASP/5.4.4_OMC ScriptLang/python/3.6i_2018u3 Q-Ch/Gaussian/16.RevA03 ulimit -s unlimited # cd /home/user/project_folder # provide the folder if the script is submitted not from project folder mpirun vasp_std >log