Student cluster competition 2017, Team University of Texas at Austin/Texas State University: Reproducing vectorization of the Tersoff multi-body potential on the Intel Skylake and NVIDIA V100 architectures

Abstract

This paper satisfies the reproducibility challenge of the Student Cluster Competition at Supercomputing 2017. We attempted to reproduce the results of H\"{o}hnerbach et al. (2016) for an implementation of a vectorized code for the Tersoff multi-body potential kernel of the molecular dynamics code Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). We investigated accuracy, optimization performance, and scaling with our Intel CPU and NVIDIA GPU based cluster.