ALIs

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Large-scale Atomic/Molecular Massively Parallel Simulator

Description

LAMMPS is a classical molecular dynamics code, the name being an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.

Usage on LRZ HPC Systems

Versions

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

Platform Version Remarks
SuperMUC Sep11 parallel
ICE, UV and MPP (Linux-Cluster) Sep11  
x86_64 Cluster May08  

Setup

In order to run a LAMMPS job, please first load the appropriate environment module:

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.mystuff

(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 HLRB-II, 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.