On Sat, Jun 22, 2013 at 5:55 PM, Mirco Wahab <mirco.wa...@chemie.tu-freiberg.de> wrote: > On 22.06.2013 17:31, Mare Libero wrote: >> >> I am assembling a GPU workstation to run MD simulations, and I was >> wondering if anyone has any recommendation regarding the GPU/CPU >> combination. >> From what I can see, the GTX690 could be the best bang for my buck in >> terms of number of cores, memory, clock rate. But being a dual GPU card, I >> was wondering if there is any latency issue that could make its >> performances less favorable with respect to a GTX Titan. >> Also, which motherboard, CPU is recommendable for this system. > > > The most important aspect to consider (by far) is, in my humble > opinion, *your specific workload*: > > - Size of the simulation box / number of atoms, > - Specific force field/required integrator (verlet?), > - Handling of long range electrostatics (pme/RF/coulomb). > > Furthermore, the effect of the CPU is, imho, much more > pronounced. Remember, mdrun-gpu doesn't 'run' on the > GPU (as, e.g., HOOMD does) but loads work-sets up to > the GPU, runs them, and loads them back. For example: in > one box, I have an AMD FX-8350 and a GTX-660Ti available > for tests, and I didn't see the GPU load going much over 60%, > even with millons of atoms. Here, small differences in the
Without DD you should be able to get up to 75-80% CPU-GPU overlap (slighly less with vsites). > potential/force field used by the model will probably change > the performance of the GPU-related parts significantly (due > to cu-offs and buffering schemes). > > Regards > > M. > > > > -- > 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