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#!/bin/bash
#SBATCH -J G3
#SBATCH -o G3.log
#SBATCH -e G3.err
#SBATCH -N 1
#SBATCH -p gpu
#SBATCH --gres=gpu:1
#SBATCH --cpus-per-task=1
#SBATCH --ntasks=4
##SBATCH -w gpu05
module load cuda/11.8
newdir=./
nsteps=500000000 # 1us
gmx_mpi mdrun -plumed plumed.dat -nsteps $nsteps -s md.tpr
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