R. Halver, J. Meinke, G. Sutmann.R. Wyrzykowski, E. Deelman, J. Dongarra, K. Karczewski,
Parallel Processing and Applied Mathematics, Springer International Publishing, 12044, 35-45, (2020)
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.
Keyword(s): programming model; accelerator; performance modeling; long-range interaction
Cite as: https://www.springer.com/gp/book/9783030432218