Without having read all details (partly due to the hard to read log files), what I can certainly recommend is: unless you really need to, avoid running single simulations with only a few 10s of thousands of atoms across multiple GPUs. You'll be _much_ better off using your limited resources by running a few independent runs concurrently. If you really need to get maximum single-run throughput, please check previous discussions on the list on my recommendations.
Briefly, what you can try for 2 GPUs is (do compare against the single-GPU runs to see if it's worth it): mdrun -ntmpi N -npme 1 -nb gpu -pme gpu -gpustasks TASKSTRING where typically N = 4, 6, 8 are worth a try (but N <= #cores) and the TASKSTRING should have N digits with either N-1 zeros and the last 1 or N-2 zeros and the last two 1, i.e.. I suggest to share files using a cloud storage service like google drive, dropbox, etc. or a dedicated text sharing service like paste.ee, pastebin.com, or termbin.com -- especially the latter is very handy for those who don't want to leave the command line just to upload a/several files for sharing (i.e. try "echo "foobar" | nc termbin.com 9999) -- Szilárd On Tue, Dec 11, 2018 at 2:44 AM paul buscemi <pbusc...@q.com> wrote: > > > > > On Dec 10, 2018, at 7:33 PM, paul buscemi <pbusc...@q.com> wrote: > > > > > > Mark, attached are the tail ends of three log files for > > the same system but run on an AMD 8 Core/16 Thread 2700x, 16G ram > > In summary: > > for ntpmi:ntomp of 1:16 , 2:8, and auto selection (4:4) are 12.0, 8.8 , and > > 6.0 ns/day. > > Clearly, I do not have a handle on using 2 GPU's > > > > Thank you again, and I'll keep probing the web for more understanding. > > I’ve propbably sent too much of the log, let me know if this is the case > Better way to share files - where is that friend ? > > > > Paul > -- > 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.