Software News and Updates Performance Enhancements for GROMACS Nonbonded Interactions on BlueGene

被引：8

作者：

Abraham, Mark J. ^{[1
]}

机构：

[1] Australian Natl Univ, John Curtin Sch Med Res, Computat Prote Grp, Canberra, ACT 2601, Australia

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2011年 / 32卷 / 09期

关键词：

BlueGene; PowerPC; GROMACS; SIMD optimization; rounding; table lookups;

D O I：

10.1002/jcc.21766

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32:2041-2046, 2011

引用

页码：2041 / 2046

页数：6

共 13 条

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