Student cluster competition 2017, team Northeastern University: Reproducing vectorization of the Tersoff multi-body potential on the NVIDIA V100

摘要

This paper evaluates the reproducibility of an efficient and portable Tersoff potential calculation using LAMMPS, previously presented at the Supercomputing '16 Conference. The original artifact description was used to reproduce the results on an AMD EPYC 7551, equipped with NVIDIA Volta V100 GPUs. Molecular dynamics simulations, in particular multi-body potential problems, can provide increased accuracy and support scientific discovery in the fields of computational chemistry and materials science. This paper evaluates the reproducibility of the study, in terms of portability and performance. (C) 2018 Elsevier B.V. All rights reserved.