Getting Things Done using OpenKIM in LAMMPS

Ryan S. Elliott Ryan S. Elliott
University of Minnesota
Ellad B. Tadmor Ellad B. Tadmor
University of Minnesota

LAMMPS simulations use interatomic models (IMs) (potentials or force fields). The quality of such simulations hinges on the suitability of the IM for the specific application. Reproducibility of simulations depends on the ability of researchers to retrieve the original IM that was used. These two issues are addressed by the Open Knowledgebase of Interatomic Models project ( OpenKIM supports both IMs that conform to the KIM application programming interface (API), which can be used with any KIM-compliant simulation platform (including LAMMPS), and with IMs that are implemented natively within a simulation package (called “Simulator Models”). This allows OpenKIM to archive and test almost all IMs used by LAMMPS. In addition, OpenKIM provides users with a query interface to access the predictions of an IM as part of their LAMMPS input script setup. This tutorial will present a case study illustrating how LAMMPS and OpenKIM can be used to perform a non-trivial high-throughput simulation. Participants will gain the experience necessary to accelerate their research by using LAMMPS with OpenKIM for there own specialized research workflows.