MPiSIM: Massively parallel simulation tool for metallic system

Y Qi and T Cagin and WA Goddard, JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN, 8, 185-192 (2002).

We report a domain decomposition molecular dynamics (MD) for simulation on metallic systems based on distributed parallel computers. The method is a development of a spatial decomposition in 3-D space with the combination of link-cell and neighbor list techniques for enhanced efficiency. The algorithm has been successfully implemented on the Origin2000, Wolf, HP Examplar etc. various platforms. The scaling performance on these platforms will be discussed and several applications in metallic systems will also be given in the paper.

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