Best bang for your buck: GPU nodes for GROMACS biomolecular simulations

The molecular dynamics simulation package GROMACS runs efficiently on a wide variety of hardware from commodity workstations to high performance computing clusters. Hardware features are well‐exploited with a combination of single instruction multiple data, multithreading, and message passing interf...

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Bibliographic Details
Published in:	Journal of computational chemistry Vol. 36; no. 26; pp. 1990 - 2008
Main Authors:	Kutzner, Carsten, Páll, Szilárd, Fechner, Martin, Esztermann, Ansgar, de Groot, Bert L., Grubmüller, Helmut
Format:	Journal Article
Language:	English
Published:	United States Blackwell Publishing Ltd 05.10.2015 Wiley Subscription Services, Inc John Wiley and Sons Inc
Subjects:	Analytical chemistry benchmark Benchmarking Benchmarks Central processing units Computer Simulation CPUs energy efficiency GPU hybrid parallelization Molecular chemistry molecular dynamics Molecular Dynamics Simulation parallel computing Simulation Software Software and Updates MD energy efficiency hybrid parallelization molecular dynamics GPU parallel computing benchmark
ISSN:	0192-8651, 1096-987X, 1096-987X
Online Access:	Get full text
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