Ellad B. Tadmor
Department of Aerospace Engineering and Mechanics
University of Minnesota
Minneapolis, MN 55455

OpenKIM: Streamlining the use of Interatomic Models with LAMMPS

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 (http://OpenKIM.org). OpenKIM archives IMs with full provenance control, issues them DOIs so that they can be cited in publications, and tests them exhaustively using "KIM Tests" that compute a host of material properties, and "Verification Checks" that provide the user with information on various aspects of IM behavior and coding correctness. 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. OpenKIM functionality is integrated into the latest LAMMPS release allowing a user to easily use any IM archived in OpenKIM without having to look for parameter files or figure out how the IM needs to be defined! In addition, OpenKIM provides users with a query interface to access the predictions of an IM as part of their LAMMPS input script setup. OpenKIM functionality provides major benefits to LAMMPS users and promises to improve the reliability and reproducibility of molecular simulations of materials.