Hi, > On 18. Dec 2018, at 18:04, Zachary Wehrspan <zwehrs...@gmail.com> wrote: > > Hello, > > > I have a quick question about how GROMACs 2018.5 distributes GPU resources > across multiple nodes all running one simulation. Reading the > documentation, I think it says that only 1 GPU can be assigned to the PME > calculation. That is correct. The PME grid part cannot be parallelized over multiple GPUs yet.
> Is it then true if I had 10 nodes each with 4 GPUs all working > on the same simulation only one GPU of the 40 total could be working on the > PME calculation? Yes. > Or could each node contribute 1 GPU to the PME > calculation? No. In a setup with 40 GPUs it will likely be a bottleneck to have the PME grid computations computed on one of the GPUs. It is probably faster to not offload the PME grid part to a GPU, but instead run it on the CPUs, where it can be parallelized. Best regards, Carsten > Any help would be gratefully received. > > > Thanks, > > Zachary Wehrspan > -- > 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.
