LAMMPS

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

Notes

We regularly observe that LAMMPS jobs have severe load balancing issues.

Sample job scripts

none yet; please volunteer!

Further information

Mentors