Cultural advice

The Australian National University acknowledges, celebrates and pays our respects to the Ngunnawal and Ngambri people of the Canberra region and to all First Nations Australians on whose traditional lands we meet and work, and whose cultures are among the oldest continuing cultures in human history.

Aboriginal and Torres Strait Islander peoples are advised that ANU Library collections may include images, names, voices, and other representations of deceased persons.

Material in the collection may contain terms, language or views that reflect the period in which the item was created and may be considered inappropriate today.

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

Date

Authors

Abraham, Mark

Publisher

John Wiley & Sons Inc

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.

Keywords

Keywords: BlueGene; GROMACS; PowerPC; rounding; SIMD optimization; Molecular dynamics; Table lookup; Optimization; article; computer program; molecular dynamics; Molecular Dynamics Simulation; Software BlueGene; GROMACS; PowerPC; rounding; SIMD optimization; table lookups

URI

http://hdl.handle.net/1885/50558

Collections

ANU Research Publications

Source

Journal of Computational Chemistry

Type

Journal article

DOI

10.1002/jcc.21766

Restricted until

2037-12-31

Downloads

File

Description

01_Abraham_Software_News_and_Updates_2011.pdf (82.83 KB)

abcd