Hi, On 03 Dec 2014, at 22:12, m...@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. Best, Carsten > > Here I've uploaded an example input, if anyoneme with a similar system would > be kind enough to run a short benchmark? > > https://www.dropbox.com/sh/2na5wi530tb61sg/AACZavIW0FspgPAV3BkakXf0a?dl=0 > > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- 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 http://www.mpibpc.mpg.de/grubmueller/kutzner http://www.mpibpc.mpg.de/grubmueller/sppexa -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.