[gmx-users] Performance of GPU Workstation (GPU selection)
ckutzne at gwdg.de
Thu Dec 4 19:13:19 CET 2014
On 03 Dec 2014, at 22:12, mail at 2718-mail.de wrote:
> Dear gromacs Users,
> We are currently considering to build a GPU Workstation for Gromacs Simulations.
> Our typical Systems consist of ~3000 Atoms(~30 per Molecule) solvated in 10000-40000 tip4p water molecules.
> We thought about getting a dual Processor node( E5-2630v3 or 2640 (Hasswell, dual 8 Core with 2.4 or 2.8Ghz)) and 4 GTX 780.
> Anny remarks about this setup? What performance could be expected from such a system?
Are you planning to run a single copy of that MD system across the 4 GPUs? I am not
sure that this will scale well.
I have benchmarked a ~80000 atom test system on a dual processor E5-2670v2 (altogether
20 physical cores on a node @ 2.5 GHz) with 4x GTX 780Ti, which is slightly faster than
the GTX 780. Even with this larger system I get 21, 46, 57, 61, 64 ns/day using
0, 1, 2, 3, 4 of the GPUs (at a 2 fs time step). So more than 2 GPUs does not really
make sense here I would say.
> Here I've uploaded an example input, if anyoneme with a similar system would be kind enough to run a short benchmark?
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Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
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