#!/bin/bash

#SBATCH --job-name="NaSCN_m-nascn_4_T20_r1"
#SBATCH --partition=genoa
#SBATCH --nodes=1
#SBATCH --time=5-00:00:00
#SBATCH --ntasks=48
#SBATCH --cpus-per-task=1
##SBATCH --mem-per-cpu=1792M
#SBATCH --mail-type=FAIL

deactivate
module purge 
module load 2024
module load foss/2024a
module load Python/3.12.3-GCCcore-13.3.0
module load FFmpeg/7.0.2-GCCcore-13.3.0
module load HDF5/1.14.5-gompi-2024a

# 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
