Hi, First of all,have you read the docs (admittedly somewhat brief): http://manual.gromacs.org/documentation/2018/user-guide/mdrun-performance.html#types-of-gpu-tasks
The current PME GPU was optimized for single-GPU runs. Using multiple GPUs with PME offloaded works, but this mode hasn't been an optimization target and it will often not give very good performance. Using multiple GPUs requires a separate PME rank (as you have realized), only one can be used (as we don't support PME decomposition on GPUs) and it comes some inherent scaling drawbacks. For this reason, unless you _need_ your single run to be as fast as possible, you'll be better off running multiple simulations side-by side. A few tips for tuning the performance of a multi-GPU run with PME offload: * expect to get at best 1.5 scaling to 2 GPUs (rarely 3 if the tasks allow) * generally it's best to use about the same decomposition that you'd use with nonbonded-only offload, e.g. in your case 6-8 ranks * map the GPU task alone or at most together with 1 PP rank to a GPU, i.e. use the new -gputasks option e.g. for your case I'd expect the following to work ~best: gmx mdrun -v -deffnm md -pme gpu -nb gpu -ntmpi 8 -ntomp 6 -npme 1 -gputasks 00000001 or gmx mdrun -v -deffnm md -pme gpu -nb gpu -ntmpi 8 -ntomp 6 -npme 1 -gputasks 00000011 Let me know if that gave some improvement. Cheers, -- Szilárd On Fri, Feb 9, 2018 at 8:51 AM, Gmx QA <gmxquesti...@gmail.com> wrote: > Hi list, > > I am trying out the new gromacs 2018 (really nice so far), but have a few > questions about what command line options I should specify, specifically > with the new gnu pme implementation. > > My computer has two CPUs (with 12 cores each, 24 with hyper threading) and > two GPUs, and I currently (with 2018) start simulations like this: > > $ gmx mdrun -v -deffnm md -pme gpu -nb gpu -ntmpi 2 -npme 1 -ntomp 24 > -gpu_id 01 > > this works, but gromacs prints the message that 24 omp threads per mpi rank > is likely inefficient. However, trying to reduce the number of omp threads > I see a reduction in performance. Is this message no longer relevant with > gpu pme or am I overlooking something? > > Thanks > /PK > -- > 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.