A Hybrid Decomposition Parallel Implementation of the Car-Parrinello Method

Details A Hybrid Decomposition Parallel Implementation of the Car-Parrinello Method A Hybrid Decomposition Parallel Implementation of the Car-Parrinello Method

1994-11-14

arxiv.org/abs/chem-ph/9411009v1

Physics

Chemical Physics

Accepted by Computer Physics Communications, latex, 34 pages without figures, 15 figures available in PostScript form via WWW

Scientific paper

10.1016/0010-4655(94)00153-S

We have developed a flexible hybrid decomposition parallel implementation of the first-principles molecular dynamics algorithm of Car and Parrinello. The code allows the problem to be decomposed either spatially, over the electronic orbitals, or any combination of the two. Performance statistics for 32, 64, 128 and 512 Si atom runs on the Touchstone Delta and Intel Paragon parallel supercomputers and comparison with the performance of an optimized code running the smaller systems on the Cray Y-MP and C90 are presented.

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