Running LAMMPS

On personal computer

mpirun lmp_mpi -in inputfile

On HPC

sbatch lammps_job.sh

#!/bin/bash
#SBATCH -N 1
#SBATCH -n 36
#SBATCH --constraint='skylake'
#SBATCH -o lammps_sim_out-%J.txt
#SBATCH -e lammps_sim_out-%J.txt
#SBATCH --mail-type=ALL
#SBATCH --mail-user=[e-mail]

module load openmpi/4.1.4
mpiexec lmp_mpi -in input.in