Publications

Examining Performance Portability with Kokkos for an Ewald Sum Coulomb Solver

Halver, R. and Meinke, J.H. and Sutmann, G.

LECTURE NOTES IN COMPUTER SCIENCE (INCLUDING SUBSERIES LECTURE NOTES IN ARTIFICIAL INTELLIGENCE AND LECTURE NOTES IN BIOINFORMATICS)
Volume: 12044 LNCS Pages: 35-45
DOI: 10.1007/978-3-030-43222-5_4
Published: 2020

Abstract
We have implemented the computation of Coulomb interactions in particle systems using the performance portable C++ framework Kokkos. Coulomb interactions are evaluated with an Ewald-sum-based solver, where the interactions are split into long- and short-range contributions. The short-range contributions are calculated using pair-wise contributions of particles while long-range interactions are calculated using Fourier sums. We evaluate the performance portability of the implementation on Intel CPUs, including Intel Xeon Phi, and Nvidia GPUs. © 2020, Springer Nature Switzerland AG.

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