Large-scale Atomic/Molecular Massively Parallel Simulator
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
LAMMPS is available on LRZ HPC Systems as specified in the following table:
|SuperMIG and SuperMUC||Nov13||parallel|
|ICE, UV and MPP (Linux-Cluster)||Nov13||parallel|
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.
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.
The environment variable LAMMPS_DOC points at the HTML base documentation page if the lammps environment module is loaded.
If you have any questions or problems with the LAMMPS installations on LRZ platforms please contact the LRZ support team.