Hi, I recommend that you use fewer MPI ranks and offload PME too manually (e.g. 4 ranks 3 PP one PME) -- see the manual and recent conversations on the list related to this topic. Depending on your system size consider launching two runs side-by-side.
Cheers -- Szilárd On Sat, Aug 3, 2019 at 11:11 AM sunyeping <sunyep...@aliyun.com> wrote: > > Dear all, > > I am trying to run a two MD simulations on one workstation equipped with 4 > GPU. First I started a simulation with the following command: > > gmx mdrun -v -deffnm md -ntmpi 12 -gpu_id 0,1 > > By the nvidia-smi command I find the utilizations of GPU 0 and 1 are 74 and > 80%, respectively. Then I started another simulation with: > > gmx mdrun -v -deffnm md -ntmpi 12 -gpu_id 2,3 > > then the utilizations of GPU 0 and 1 decreased to 20% and 23%, and the > utilizations of GPU 2 and 3, which ran the second simulation, are 12 and 15%. > Both of the two simulations ran with unbearable low speed. > > I feel it very stange because a few days ago I also ran two simulations on > the same workstation with the same mdrun commands, but the utilizations of > all four GPU were higer than 70%. Do you know what may affect the GPU > utilizations and how to correct it? > > Best regards. > -- > 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.
