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Performance enhancements for GROMACS nonbonded interactions on BlueGene

✍ Scribed by Mark J. Abraham

Book ID
102306111
Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
83 KB
Volume
32
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Several improvements to the previously optimized GROMACS BlueGene inner loops that evaluate nonbonded interactions in molecular dynamics simulations are presented. The new improvements yielded an 11% decrease in running time for both PME and other kinds of GROMACS simulations that use nonbonded table look‐ups. Some other GROMACS simulations will show a small gain. Β© 2011 Wiley Periodicals, Inc. J Comput Chem, 2011

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