#!/bin/bash -l
#SBATCH --job-name=VASP_geom_UCOMC
#SBATCH --account=def-szpunarb
#SBATCH --nodes=8
#SBATCH --tasks-per-node=8
#SBATCH --mem=0
#SBATCH --time=4:00:00

# Load the modules:
module purge

#Info from CEA: The OMC patch for VASP is openly available on https://zenodo.org/records/22912574
#Installed on clusters by Ata
#Note comment by Dudarev: OMC is not needed when SO coupling is used

export MODULEPATH=$MODULEPATH:/home/szpunarb/project/software/modulefiles
module load StdEnv/2023 vasp-omc

# Run VASP
mpirun vasp_ncl # or mpirun vasp_std