#!/bin/bash
#SBATCH --job-name=liggghts_job
#SBATCH --output=liggghts_%j.log
#SBATCH --error=liggghts_%j.err
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=128
#SBATCH --mem-per-cpu=3500
#SBATCH --time=12:00:00
#SBATCH --partition=mpp.share
#SBATCH --mail-type=BEGIN,END,FAIL

# Load the module
module load GCC/14.3.0 OpenMPI/5.0.8 LIGGGHTS/3.8.0

# Change to simulation workspace directory
cd $SLURM_SUBMIT_DIR

# Note: Replace "input.liggghts" with your actual input file name
mpirun -np $SLURM_NTASKS liggghts < input.liggghts