lammps

Link to section 'Description' of 'lammps' Description

Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS is a software application designed for molecular dynamics simulations. It has potentials for solid-state materials metals, semiconductor, soft matter biomolecules, polymers and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale.

Link to section 'Versions' of 'lammps' Versions

Scholar: 10Feb2021, 15Jun2020, 24Oct2018, 29Oct2020
Gilbreth: 10Feb2021, 15Jun2020, 24Oct2018, 29Oct2020
Anvil: 10Feb2021, 15Jun2020, 24Oct2018, 29Oct2020

Link to section 'Module' of 'lammps' Module

You can load the modules by:

module load ngc
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 myallocation     # Allocation name
#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 ngc lammps