Got it, thanks. Even with the old style input I now have a 42% speed up with PME on GPU. How, how can I express my enormous gratitude?!
On Thu, Feb 8, 2018 at 12:44 PM, Mark Abraham <mark.j.abra...@gmail.com> wrote: > Hi, > > Yes. Note the new use of -gputasks. And perhaps check out > http://manual.gromacs.org/documentation/2018-latest/ > user-guide/mdrun-performance.html#types-of-gpu-tasks > because > things are now different. > > gmx mdrun -ntmpi 3 -npme 1 -nb gpu -pme gpu is more like what you want. > > Mark > > On Thu, Feb 8, 2018 at 8:36 PM Alex <nedoma...@gmail.com> wrote: > > > I think this should be a separate question, given all the recent mess > with > > the utils tests... > > > > I am testing mdrun (v 2018) on a system that's trivial and close to a 5 > x 5 > > x 5 box filled with water and some ions. We have three GPUs and the run > is > > with -nt 18 -gpu_id 012 -pme -gpu. > > > > nvidia-smi reports 65% load on 0 and nothing on 1 and 2. Is this normal? > > > > 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.
