#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=40
#SBATCH --output=output
#SBATCH --time=24:00:00
#SBATCH --mem=0
#SBATCH --account=def-jerzy

#Ali: To use the module compiled with GCC, load the following modules:
module load StdEnv/2023  gcc/12.3  openmpi/4.1.5 lammps-omp/20250722
#To use the module compiled with Intel, load the following modules:
#module load StdEnv/2023  intel/2023.2.1  openmpi/4.1.5 lammps-omp/20250722

#The binary is called "lmp", examples
#srun   lmp < UAl2_Lz.in
srun   lmp < ual2_eqm.in