Scaling of the GROMACS 4.6 molecular dynamics code on SuperMUC
C Kutzner, R Apostolov, B Hess… - … and engineering (CSE), 2014 - ebooks.iospress.nl
Parallel computing: Accelerating computational science and …, 2014•ebooks.iospress.nl
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.
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.
Abstract
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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