LIGGGHTS

The cluster provides the following versions of LIGGGHTS:

Available versions of LIGGGHTS
Version	MPI support	CPU support	GPU support	Binary name	Modulefile
3.8.0	yes	yes	no	`liggghts`	`liggghts/3.8.0-aocc-5.0.0-openmpi-2qdvhb5`

Running LIGGHTS

Example Slurm Job Script

#!/bin/bash
#SBATCH --job-name=liggghts_job
#SBATCH --error=liggghts.%j.err
#SBATCH --output=liggghts.%j.out
#SBATCH --time=05:00:00
#SBATCH --ntasks-per-node=128
#SBATCH --nodes=1
#SBATCH --mem=515002
#SBATCH --partition=compute

module load openmpi/5.0.5-aocc-5.0.0-hzaiun6
module load liggghts/3.8.0-aocc-5.0.0-openmpi-2qdvhb5

# Run the simulation
mpirun liggghts < in.file