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

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.