#!/bin/bash -l
#SBATCH --job-name=VASP
#SBATCH --account=def-jerzy
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=64
#SBATCH --mem=0
#SBATCH --time=48:00:00


set -e

ORIG_DIR="$SLURM_SUBMIT_DIR"
WORKDIR="/scratch/$USER/vasp_jobs/$SLURM_JOB_ID"

mkdir -p "$WORKDIR"



# Copy VASP inputs to scratch
cp "$ORIG_DIR"/INCAR  "$WORKDIR"/
cp "$ORIG_DIR"/POSCAR "$WORKDIR"/
cp "$ORIG_DIR"/POTCAR "$WORKDIR"/
cp "$ORIG_DIR"/KPOINTS "$WORKDIR"/


cd "$WORKDIR"

module --force purge
module load StdEnv/2023
module load intel/2025.2.0
module load intelmpi/2021.16.1
module load hdf5/1.14.6

module use /opt/software/commercial/modules
module load vasp/6.6.1


srun vasp_std > vasp.out