#!/bin/bash -l
#SBATCH --job-name=UN-HSE
#SBATCH --account=def-szpunarb
#SBATCH --nodes=8
#SBATCH --tasks-per-node=8
#SBATCH --mem=0
#SBATCH --time=24:00:00

# Load the modules:
module purge

# Ata: use mpirun for hybrids (B3Lyp, Hse06)
# Barbara: Small time in INCAR reduces oscillation of energy as a function of the lattice constant

RSNT_LOCAL_MODULEPATHS=/project/def-szpunarb/shared/easybuild/modules module load StdEnv/2023 intel/2025.2.0 intelmpi/2021.16.1 vasp/6.6.1
#Fix by Ata for UCX ERROR failed to unpack address, invalid bandwidth 0.00
export UCX_NET_DEVICES=mlx5_2:1
# Run VASP
srun vasp_std