| #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 | |