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

J Kurzak and BM Pettitt, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 65, 870-881 (2005).

DOI: 10.1016/j.jpdc.2005.02.001

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. (c) 2005 Elsevier Inc. All rights reserved.

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