lammps
Link to section 'Description' of 'lammps' Description
LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator and is a classical molecular dynamics MD code.
Link to section 'Versions' of 'lammps' Versions
- Bell: 2022.5.04
- Negishi: 2022.5.04
Link to section 'Module' of 'lammps' Module
You can load the modules by:
module load rocmcontainers
module load lammps
Link to section 'Example job' of 'lammps' Example job
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