An SPMD-Like Algorithm for Parallelizing Molecular Dynamics Using OpenMP

MZ Bai and SX Sun and H Tang and YS Dou and GV Lo, COMPUTING IN SCIENCE & ENGINEERING, 15, 48-56 (2013).

DOI: 10.1109/MCSE.2012.66

The efficiency and scalability of early efforts to parallelize molecular dynamics calculations on shared-memory systems using OpenMP have been limited by attempts to avoid data race. Recent work has produced better performance, but involves significant revisions to the serial code. A new algorithm addresses these limitations.

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