#!/bin/bash -l
#SBATCH --job-name=VASP_UO2
#SBATCH --account=def-jerzy
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=64
#SBATCH --mem=0
#SBATCH --time=1:00:00


# Set custom module path
export RSNT_LOCAL_MODULEPATHS=/project/def-jerzy/shared/easybuild/modules

# Load VASP 6.5.1 and dependencies
module load StdEnv/2023
module load intel/2023.2.1 intelmpi/2021.9.0
module load vasp/6.5.1

# Run VASP using srun
srun vasp_std