#!/bin/bash -l
#SBATCH --job-name=VASP_UO2
#SBATCH --account=def-jerzy        
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=192
#SBATCH --mem=0
#SBATCH --time=1:00:00


# Use custom module path on Nibi,Fir, Rorqual
export RSNT_LOCAL_MODULEPATHS=/project/rrg-jerzy-ab/shared/easybuild/modules

# Load VASP 6.6.1 and dependencies
module load StdEnv/2023
module load intel/2025.2.0 intelmpi/2021.16.1 
module load vasp/6.6.1

# Run VASP
mpirun vasp_std