Large-scale Atomic/Molecular Massively Parallel Simulator

Description

LAMMPS is a classical molecular dynamics code for Large-scale Atomic/Molecular Massively Parallel Simulator. It has potentials for soft materials, solid-state materials and coarse-grained systems. It can be used to model atoms or more generically as a parallel particle simulator at the mescoscale or continuum levels.

Usage on LRZ HPC Systems

Versions

LAMMPS is available on LRZ HPC Systems as specified in the following table:

PlatformVersionRemarks
SuperMIG and SuperMUC Nov13 parallel
ICE, UV and MPP (Linux-Cluster) Nov13 parallel
x86_64 Nov13 serial

Setup

In order to run a LAMMPS job, please first load the appropriate environment module. See the module page for more information on modules.

module load lammps

Then, you can execute LAMMPS on your input file in.mystuff either in serial mode

lmp.x < in.mystuff

or in parallel mode

lmp.x -n 16 < in.myinput (SuperMIG, SuperMUC, CoolMUC)
srun_ps -n 16 lmp_uv -i in.myinput (for UV and ICE)

(16 MPI tasks will be used in the above example). The pair potentials are available in LAMMPS_BASE/potentials; you can copy/link them from there or reference the full path name in your input file.

Batch Jobs

Please consult the batch documents of the Linux Cluster and the SuperMUC, respectively, for how to set up a batch run. These documents also contain example script which you can easily adapt for running a LAMMPS batch job.

Documentation

The environment variable LAMMPS_DOC points at the HTML base documentation page if the lammps environment module is loaded.

Support

If you have any questions or problems with the LAMMPS installations on LRZ platforms please contact the LRZ support team.