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

摘要

This paper satisfies the reproducibility challenge of the Student Cluster Competition at SC17.(1) We attempt to reproduce the results of a vectorized code for the Tersoff multi-body potential kernel of the molecular dynamics code Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). In addition, we outline a series of performance measurements across a number of different processing architectures. We investigated accuracy, optimization, performance, and scaling with our Intel CPU and NVIDIA GPU based cluster. (C) 2018 Elsevier B.V. All rights reserved.