LAMMPS Job Submit Script
This is an example of a job submission file for running parallel LAMMPS jobs using the LAMMPS module installed on Anvil.
#!/bin/bash
# FILENAME: myjobsubmissionfile
#SBATCH -A myallocation # Allocation name
#SBATCH --nodes=2 # Total # of nodes
#SBATCH --ntasks=256 # Total # of MPI tasks
#SBATCH --time=1:30:00 # Total run time limit (hh:mm:ss)
#SBATCH -J myjobname # Job name
#SBATCH -o myjob.o%j # Name of stdout output file
#SBATCH -e myjob.e%j # Name of stderr error file
#SBATCH -p wholenode # Queue (partition) name
# Manage processing environment, load compilers and applications.
module purge
module load gcc/11.2.0 openmpi/4.0.6
module load lammps/20210310
module list
# Launch MPI code
srun -n $SLURM_NTASKS lmp