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Replicated data and domain decomposition molecular dynamics techniques for simulation of anisotropic potentials

✍ Scribed by Wilson, Mark R.; Allen, Michael P.; Warren, Mark A.; Sauron, Alain; Smith, William

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
239 KB
Volume
18
Category
Article
ISSN
0192-8651

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✦ Synopsis

The implementation of parallel molecular dynamics techniques is discussed in the context of the simulation of single-site anisotropic potentials. We describe the use of both replicated data and domain decomposition approaches to molecular dynamics and present results for systems of up to 65536 Gay᎐Berne Ž molecules on a range of parallel computers Transtech i860rXP Paramid, Intel . iPSCr860 Hypercube, Cray T3D . We find that excellent parallel speed-ups are possible for both techniques, with the domain decomposition method found to be the most efficient for the largest systems studied.

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