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Scalable parallel molecular dynamics on MIMD supercomputers

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2 Author(s)
Plimpton, Steve ; Sandia Nat. Labs., Albuquerque, NM, USA ; Heffelfinger, G.

Presents two parallel algorithms suitable for molecular dynamics simulations over a wide range of sizes, from a few hundred to millions of atoms. One of the algorithms is optimally scalable, offering performance proportional to N/P where N is the number of atoms (or molecules) and P is the number of processors. Their implementation on three MIMD parallel computers (nCUBE2, Intel Gamma, and Intel Delta) and performance on a standard benchmark problem as compared to vector and SIMD implementations is discussed. The authors also briefly describe the integration of one of the algorithms into a widely-used code appropriate for modeling defect dynamics in metals via the embedded atom method

Published in:

Scalable High Performance Computing Conference, 1992. SHPCC-92, Proceedings.

Date of Conference:

26-29 Apr 1992