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Dynamic load balancing algorithms for replicated data molecular dynamics
Author(s) -
Young William S.,
Brooks Charles L.
Publication year - 1995
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540160607
Subject(s) - computer science , workstation , parallel computing , load balancing (electrical power) , fiber distributed data interface , molecular dynamics , supercomputer , algorithm , distributed computing , computational science , local area network , mathematics , computer network , chemistry , geometry , computational chemistry , grid , operating system
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.