#!/bin/bash
#SBATCH --job-name=gromacs
#SBATCH --partition=bose
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=4
#SBATCH --hint=nomultithread
#SBATCH --mem=8G
#SBATCH --time=02:00:00
#SBATCH --output=gromacs-%j.out
set -euo pipefail
source /usr/share/lmod/lmod/init/bash
module purge
module use /opt/easybuild/modules/all
module load GROMACS/2026.2-foss-2025b
export OMP_NUM_THREADS="$SLURM_CPUS_PER_TASK"
# Run from a directory containing a prepared, scientifically validated run.tpr.
# Example uses CPU only; bose has no GPU allocation configured here.
gmx mdrun -s run.tpr -deffnm run -ntmpi 1 -ntomp "$SLURM_CPUS_PER_TASK" -nb cpu -pme cpu -pin off