Massively parallel implementation of a fast multipole method for distributed memory machines

Authors:
Jakub Kurzak;B. Montgomery Pettitt
Affiliations:
Department of Computer Science, University of Houston, Houston, TX 77204, USA;Department of Computer Science, University of Houston, Houston, TX 77204, USA and Department of Chemistry, University of Houston, Houston, TX 77204, USA
Venue:
Journal of Parallel and Distributed Computing
Year:
2005

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Abstract

We present a new load balanced parallel implementation of a non-adaptive version of Greengard and Rokhlin's fast multipole method for distributed memory architectures with focus on applications in molecular dynamics. We introduce a novel load balancing and communication overlapping scheme. Our implementation includes periodic boundary conditions calculations and facilitates multiple time stepping techniques without sacrificing determinism of computation and scales to hundreds of processor for systems of only O(10k) atoms.