LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator and is a classical molecular dynamics MD code.
- Bell: 2022.5.04
- Negishi: 2022.5.04
You can load the modules by:
module load rocmcontainers module load lammps
Warning
Using #!/bin/sh -l
as shebang in the slurm job script will cause the failure of some biocontainer modules. Please use #!/bin/bash
instead.
To run lammps on our clusters:
#!/bin/bash #SBATCH -A gpu #SBATCH -t 1:00:00 #SBATCH -N 1 #SBATCH -n 1 #SBATCH -c 8 #SBATCH --gpus-per-node=1 #SBATCH --job-name=lammps #SBATCH --mail-type=FAIL,BEGIN,END #SBATCH --error=%x-%J-%u.err #SBATCH --output=%x-%J-%u.out module --force purge ml rocmcontainers lammps