LAMMPS is a classical molecular dynamics code with a focus on materials modeling. LAMMPS has potentials for solid-state materials (metals, semiconductors) and 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.
Availability / Target HPC systems
- Emmy parallel computer (untested)
- Woody thoughput cluster (untested)
- TinyGPU (untested)
All these installations were made using through SPACK – check https://github.com/spack/spack/blob/develop/var/spack/repos/builtin/packages/lammps/package.py for possible versions and build options if you’d like to request a different compilation
We regularly observe that LAMMPS jobs have severe load balancing issues.
Sample job scripts
none yet; please volunteer!
- A. Kahler, RRZE, firstname.lastname@example.org
- AG D. Zahn (Computer Chemistry Center)