#!/bin/bash
#SBATCH --job-name=lammps-cpu
#SBATCH --partition=cpu-8173m
#SBATCH --nodes=1
#SBATCH --ntasks=56
#SBATCH --cpus-per-task=1
#SBATCH --output=%j.out

module load lammps/22Jul2025_update6-8173m || exit $?
export OMP_NUM_THREADS=1 MKL_NUM_THREADS=1
cd "$SLURM_SUBMIT_DIR"
mpirun -np "$SLURM_NTASKS" lmp -in in.lammps