#!/bin/bash #SBATCH --job-name=demo #SBATCH --output=%x_%j.out #SBATCH --error=%x_%j.err #SBATCH --partition=demo #SBATCH --nodes=1 #SBATCH --ntasks-per-node=4 module load intel/2020 module load cuda/11.6 module load lammps-23Jun2022 mpirun -bootstrap slurm -np $SLURM_NPROCS lmp_mpi < in.melt