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Performance enhancements for GROMACS nonbonded interactions on BlueGene
Author(s) -
Abraham Mark J.
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21766
Subject(s) - molecular dynamics , computer science , computational science , chemistry , parallel computing , computational chemistry
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. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
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