More bang for your buck: Improved use of GPU nodes for GROMACS 2018

We identify hardware that is optimal to produce molecular dynamics (MD) trajectories on Linux compute clusters with the GROMACS 2018 simulation package. Therefore, we benchmark the GROMACS performance on a diverse set of compute nodes and relate it to the costs of the nodes, which may include their...

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Bibliographic Details
Published inJournal of computational chemistry Vol. 40; no. 27; pp. 2418 - 2431
Main Authors Kutzner, Carsten, Páll, Szilárd, Fechner, Martin, Esztermann, Ansgar, Groot, Bert L., Grubmüller, Helmut
Format Journal Article
LanguageEnglish
Published Hoboken, USA John Wiley & Sons, Inc 15.10.2019
Wiley Subscription Services, Inc
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