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Parallelizing molecular dynamics programs for distributed-memory machines

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5 Author(s)
Ynan-Shin Hwang ; Maryland Univ., College Park, MD, USA ; R. Das ; J. H. Saltz ; M. Hodoscek
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Using a data-parallel strategy to parallelize molecular dynamics programs makes it possible to simulate very large molecules on large numbers of processors. Applying on appropriate combination of data partitioning and iteration distribution algorithms not only optimizes communication overheads but also achieves good load balance, and hence good performance

Published in:

IEEE Computational Science and Engineering  (Volume:2 ,  Issue: 2 )