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FZJ-2016-06114

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Accelerating an FMM-Based Coulomb Solver with GPUs

Garcia Garcia, A. ; Beckmann, A.FZJ* ; Kabadshow, I. (Corresponding author)FZJ*

2016
Springer International Publishing Cham
ISBN: 978-3-319-40526-1 (print), 978-3-319-40528-5 (electronic)

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Please use a persistent id in citations: doi:10.1007/978-3-319-40528-5_22

Abstract: The simulation of long-range electrostatic interactions in huge particle ensembles is a vital issue in current scientific research. The Fast Multipole Method (FMM) is able to compute those Coulomb interactions with extraordinary speed and controlled precision. A key part of this method are its shifting operators, which usually exhibit O(p^4) complexity. Some special rotation-based operators with O(p^3) complexity can be used instead. However, they are still computationally expensive. Here we report on the parallelization of those operators that have been implemented for a GPU cluster to speed up the FMM calculations.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 511 - Computational Science and Mathematical Methods (POF3-511) (POF3-511)
2. GromEx - Highly Scalable Unified Long-Range Electrostatics and Flexible Ionization for Realistic Biomolecular Simulations on the Exascale (230673686) (230673686)

Appears in the scientific report 2016

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