#!/bin/bash

#SBATCH --job-name="NaSCN_m-naoh_3_m-nascn_0.5_T20_r2"
#SBATCH --partition=compute-p2
#SBATCH --nodes=1
#SBATCH --time=3-00:00:00
#SBATCH --ntasks=24
#SBATCH --cpus-per-task=1
#SBATCH --mem-per-cpu=1G
#SBATCH --mail-type=FAIL
#SBATCH --account=research-ME-pe


module purge
module load DefaultModules
module load 2024r1
module load openmpi/4.1.6
module load fftw/3.3.10_openmp_True
module load hdf5/1.14.3

# Start running main program and time that activity
srun lmp -in simulation.lammps -sf omp -pk omp 1 # run your main executable
stop2=$(date +%s)
echo "simulation done, time elapesd is $(($stop2-$start2)) seconds"
# End running main program
