ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

High-Performance Computing in Materials Science (HPC)

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Kokkos implementation of an Ewald Coulomb solver and analysis of performance portability

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

Journal of Parallel and Distributed Computing, 138, 48-54, (2020)

We have implemented the computation of Coulomb interactions in particle systems using theperformance portable C++ framework Kokkos. For the computation of the electrostatic interactionsin particle systems we used an Ewald summation. This implementation we consider as a basis for aperformance portability study. As target architectures we used Intel CPUs, including Intel Xeon Phi,as well as Nvidia GPUs. To provide a measure for performance portability we compute the number ofneeded operations and required cycles, i.e. runtime, and compare these with the measured runtime.Results indicate a similar quality of performance portability on all investigated architectures.

Keyword(s): performance portability; Kokkos; particle algorithms; electrostatics; performance modelling
DOI: 10.1016/j.jpdc.2019.12.003
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