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Dynamic load balancing algorithms for replicated data molecular dynamics

โœ Scribed by William S. Young; Charles L. Brooks III

Publisher
John Wiley and Sons
Year
1995
Tongue
English
Weight
755 KB
Volume
16
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

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.

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