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Dynamic load balancing algorithms for replicated data molecular dynamics

1995; Wiley; Volume: 16; Issue: 6 Linguagem: Inglês

10.1002/jcc.540160607

1096-987X

William S. Young, Charles L. Brooks,

Advanced Data Storage Technologies

Abstract Algorithms to enhance parallel performance of molecular dynamics simulations on parallel computers by dynamic load balancing are described. Load balancing is achieved by redistribution of work based on either a history of time spent computing per processor or on the number of pair interactions computed per processor. The two algorithms we detail are designed to yield optimal load balancing on both workstation clusters and parallel supercomputers. We illustrate these methods using a small molecular dynamics kernel developed for the simulation of rigid molecular solvents. In addition, we discuss our observation regarding global communications performance on workstation clusters with a fiber distributed data interface (FDDI) using a high‐speed point‐to‐point switch (Gigaswitch) and the k ‐ary 3‐cube of the Cray T3D. © 1995 by John Wiley & Sons, Inc.