#!/bin/bash --login
#PBS -N LJ_exercise
# Select 1 node
#PBS -l select=1
#PBS -q short
#PBS -l walltime=00:05:00

# Replace this with your budget code
#PBS -A y14-lammps

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
cd $PBS_O_WORKDIR

module load lammps/lammps-11May18

# Run LAMMPS
aprun -n 24 lmp_xc30 -in in.lj_exercise > output.out