lammps
Description
LAMMPS is a classical molecular dynamics code that models an ensemble of particles in a liquid, solid, or gaseous state. It can model atomic, polymeric, biological, metallic, granular, and coarse-grained systems using a variety of force fields and boundary conditions.
LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) 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.
Usage on LRZ HPC Systems
Available Versions at LRZ
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/20210310-gcc11-impi-openmp or lammps/20210310-intel21-impi-openmp
Setup
You can execute LAMMPS on your input file in.mystuff either in serial mode,
lmp < in.mystuff
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-NG, 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:
Linux-Cluster-COOLMUC-4 with SLURM | SuperMUC-NG Phase 1 with SLURM |
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#!/bin/bash #----------------------------------------------------Job submission to serial cluster----------------------------- #SBATCH --get-user-env module switch spack/22.2.1 module load gcc/11 intel-mkl/2020-gcc11 intel-mpi/2021-gcc module load lammps/20210310-gcc11-impi-openmp mpiexec lmp -i Path/To/Your/in.your_lammps_script | #!/bin/bash
|
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.