Hi, You don't need SLI for multi-GPU simulations in Gromacs. But you do need a real MPI library and configure Gromacs with -DGMX_MPI=on Then you need to start Gromacs with (depending on you MPI library): mpirun -np #GPUs mdrun
If anything, the performance of Gromacs should have gotten better from 4.6-beta to 4.6, not worse. Cheers, Berk ---------------------------------------- > Date: Thu, 7 Feb 2013 13:28:55 +0300 > Subject: Re: [gmx-users] problems for GPU simulations > From: jmsstarli...@gmail.com > To: gmx-users@gromacs.org > > Albert, > > thanks for information! > > So now it's only intresting to my how I should install multi-GPU's on > my system to obtain best compatibility with gromacs. > > Also could you tell me what your system has performance (in gflops) > and what system you have simulated on it (average atom number, > presence of explicit membrane etc)? > > > Thank you for help again, > > James > > 2013/2/7 Albert <mailmd2...@gmail.com>: > > On 02/07/2013 11:03 AM, James Starlight wrote: > >> > >> Hi Albert! > >> > >> > >> As I understood your correctly you have run simulations with your 2 > >> GPU cards on Gromacs-beta but could not do it with final version > >> havent it? > > > > not really. both versions could run with GPU. The 4.6 beta recognize my > > number of GPU as 4, but final version as 2. And the efficiency for beta is > > double comparing with final version. > > > > > > > >> > >> Could you tell me how you installed both GPU in your work-station? > >> Have you used SLI ? ( I've heard that gromacs is not suported the > >> simulation in multi-GPU regime so I'll be very happy if it's not true > >> :)) > > > > both GPU version were compiled with the same command: > > > > cmake .. -DGMX_MPI=ON -DCMAKE_CXX_COMPILER=/soft/openmpi-1.4.3/bin/mpiCC > > -DCMAKE_C_COMPILER=/soft/openmpi-1.4.3/bin/mpicc > > -DCMAKE_INSTALL_PREFIX=/soft/gromacs4.6beta3 -DGMX_GPU=OFF > > -DBUILD_SHARED_LIBS=OFF -DCMAKE_PREFIX_PATH=/soft/fftw-3.3.3 > > > > I don't think I used SLI > > > > > >> > >> Also could you tell me about configuration of your workstation in more > >> detailes ? ( what cpu and mb you use ? ) > > > > there are 16 GB for the memory, I've got intel I7-960 for the workstation. > > I don't specify how many core should be used, but both cases occupy full CPU > > resources automatically. > > > > > > > >> > >> James > > > > > > -- > > gmx-users mailing list gmx-users@gromacs.org > > http://lists.gromacs.org/mailman/listinfo/gmx-users > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > * Please don't post (un)subscribe requests to the list. Use the www > > interface or send it to gmx-users-requ...@gromacs.org. > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
