ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

High-Performance Computing in Materials Science (HPC)

See also for this department: Members Publications

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)

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.


Keyword(s): programming model; accelerator; performance modeling; long-range interaction
DOI: 10.1007/978-3-030-43222-5_4
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