Question: in the DD output (md.log) that looks like "DD step xxxxxx pme mesh/force 1.229," what is the ratio? Does it mean the pme calculations take longer by the shown factor than the nonbonded interactions? With GTX 960, the ratio is consistently ~0.85, with Tesla K40 it's ~1.25. My mdrun line contains -pmefft cpu (per Szilard's advice for weak GPUs, I believe). Would it then make sense to offload the fft to the K40?
Thank you, Alex On Wed, Jun 13, 2018 at 4:53 PM, Alex <nedoma...@gmail.com> wrote: > So, swap, then? Thank you! > > > > On Wed, Jun 13, 2018 at 4:49 PM, paul buscemi <pbusc...@q.com> wrote: > >> flops trumps clock speed….. >> >> > On Jun 13, 2018, at 3:45 PM, Alex <nedoma...@gmail.com> wrote: >> > >> > Hi all, >> > >> > I have an old "prototyping" box with a 4-core Xeon and an old GTX 960. >> We >> > have a Tesla K40 laying around and there's only one PCIE slot available >> in >> > this machine. Would it make sense to swap the cards, or is it already >> > bottlenecked by the CPU? I compared the specs and 960 has a higher clock >> > speed, while K40's FP performance is better. Should I swap the GPUs? >> > >> > Thanks, >> > >> > Alex >> > -- >> > 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. >> >> -- >> 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. > > > -- 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.