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.

•We attempted to replicate the results of Hohnerbach on a GPU-enabled cluster. We found using CPU tests of accuracy that the optimization is still quite accurate, though there may be a decline in accuracy of the single and mixed precision versions at large timesteps. However, this decline is quite small and though a trend is present, we replicate the order of accuracy produced in the original paper.•When examining performance differences using GPUs, we found significant performance increases due to our V100 GPUs. We found similar relative performance in the various precision and optimization cases for GPU offloading. As a result, we were able to replicate this outcome•On the scale of a many CPU core node, we test scaling a 48-core Skylake node and find a poorer scaling than that found in Hohnerbach across multiple nodes. However, we could not directly compare these cases, as the scaling measurements across nodes in Hohnerbach were performed using offloading to Xeon Phi co-processors.