lammps

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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.

NGC Catalog

https://ngc.nvidia.com/catalog/containers/hpc:lammps

Available Versions on RCAC Clusters

Cluster	Versions
ANVIL	10Feb2021, 10Sep25_pytorch, 15Jun2020, 29Oct2020
GAUTSCHI	15jun2023
GILBRETH	10Feb2021, 15Jun2020, 15Jun2023, 24Oct2018, 29Oct2020
SCHOLAR	10Feb2021, 15Jun2020, 24Oct2018, 29Oct2020

Module

You can load the container module by:

module load ngc
module load lammps

Note for using lammps

Run module spider lammps beforehand to check available versions and any prerequisite modules.