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Scaling of the GROMACS 4.6 molecular dynamics code on SuperMUC
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Theoretical & Computational Biophysics. KTH, School of Computer Science and Communication (CSC), Centres, Centre for High Performance Computing, PDC.
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Theoretical & Computational Biophysics.ORCID iD: 0000-0002-7498-7763
2014 (English)In: Advances in Parallel Computing, ISSN 0927-5452, E-ISSN 1879-808X, Vol. 25, 722-727 p.Article in journal (Refereed) Published
Abstract [en]

Here we report on the performance of GROMACS 4.6 on the SuperMUC cluster at the Leibniz Rechenzentrum in Garching. We carried out benchmarks with three biomolecular systems consisting of eighty thousand to twelve million atoms in a strong scaling test each. The twelve million atom simulation system reached a performance of 49 nanoseconds per day on 32,768 cores.

Place, publisher, year, edition, pages
2014. Vol. 25, 722-727 p.
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Computer and Information Science
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URN: urn:nbn:se:kth:diva-168112DOI: 10.3233/978-1-61499-381-0-722Scopus ID: 2-s2.0-84902247605OAI: oai:DiVA.org:kth-168112DiVA: diva2:817058
Note

QC 20150604

Available from: 2015-06-04 Created: 2015-05-27 Last updated: 2017-12-04Bibliographically approved

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Hess, Berk

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