An adaptive load balancing method for parallel molecular dynamics simulations

YF Deng and RF Peierls and C Rivera, JOURNAL OF COMPUTATIONAL PHYSICS, 161, 250-263 (2000).

DOI: 10.1006/jcph.2000.6501

We describe an adaptive method for achieving load balance in parallel computations simulating phenomena which are distributed over a spatially extended region, but are local in nature. We have tested the method on standard short-ranged parallel molecular dynamics calculations. The performance gain we observe confirms the value of the method for this type of calculation. We discuss possible generalizations of the method, for example, to higher dimensions. (C) 2000 Academic Press.

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