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  • 1. Kutzner, C.
    et al.
    Apostolov, Rossen
    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.
    Hess, Berk
    KTH, School of Engineering Sciences (SCI), Theoretical Physics, Theoretical & Computational Biophysics.
    Grubmüller, H.
    Scaling of the GROMACS 4.6 molecular dynamics code on SuperMUC2014In: Advances in Parallel Computing, ISSN 0927-5452, E-ISSN 1879-808X, Vol. 25, p. 722-727Article in journal (Refereed)
    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.

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