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Examining Performance Portability with Kokkos for an Ewald Sum Coulomb Solver

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Parallel Processing and Applied Mathematics (PPAM 2019)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 12044))

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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.

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Author information

Authors and Affiliations

  1. Jülich Supercomputing Centre, Institute for Advanced Simulation, Forschungszentrum Jülich, 52425, Jülich, Germany

    Rene Halver, Jan H. Meinke & Godehard Sutmann

  2. ICAMS, Ruhr-Universität Bochum, 44801, Bochum, Germany

    Godehard Sutmann

Authors
  1. Rene Halver
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  2. Jan H. Meinke
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  3. Godehard Sutmann
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Corresponding author

Correspondence to Godehard Sutmann .

Editor information

Editors and Affiliations

  1. Czestochowa University of Technology, Czestochowa, Poland

    Roman Wyrzykowski

  2. University of Southern California, Marina del Rey, CA, USA

    Ewa Deelman

  3. University of Tennessee, Knoxville, TN, USA

    Jack Dongarra

  4. Czestochowa University of Technology, Czestochowa, Poland

    Konrad Karczewski

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Halver, R., Meinke, J.H., Sutmann, G. (2020). Examining Performance Portability with Kokkos for an Ewald Sum Coulomb Solver. In: Wyrzykowski, R., Deelman, E., Dongarra, J., Karczewski, K. (eds) Parallel Processing and Applied Mathematics. PPAM 2019. Lecture Notes in Computer Science(), vol 12044. Springer, Cham. https://doi.org/10.1007/978-3-030-43222-5_4

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  • DOI: https://doi.org/10.1007/978-3-030-43222-5_4

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-030-43221-8

  • Online ISBN: 978-3-030-43222-5

  • eBook Packages: Computer ScienceComputer Science (R0)

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