>From the Gromacs on GPU page (http://www.gromacs.org/Downloads/Installation_Instructions/GPUs)
These are the compatible GPU cards (Basically buy NVidia for now): v2.0 Compatible NVIDIA CUDA versions (also see OpenMM version compatibility above): v3.x Compatible hardware (for details consult the NVIDIA CUDA GPUs list): G92/G94: GeForce 9800 GX2/GTX/GTX+/GT GeForce 9800M GT GeForce GTS 150, 250 GeForce GTX 280M, 285M Quadro FX 4700 Quadro Plex 2100 D4 GT200: GeForce GTX 260, 270, 280, 285, 295 Tesla C1060, S1070, M1060 Quadro FX 4800, 5800 Quadro CX Quadro Plex 2200 D2, 2200 S4 GF1xx (Fermi) GeForce GTX 460, 465, 470, 480, 570, 580 Tesla C2050, C2070, M2050, M2070 --- I got an EVGA Geforce GTX 580, which is about $450 for trying out GPU based MD, and has 512 GPU cores and a high clock rate, 1.5 gigs of memory. Having more cores and more memory are both important things for the GPU side of molecular dynamics (cores = more parallel, memory = more atoms and less memory transferring). I think you have some limitations with the GPU sims, like atoms < 100,000. It is amazing that with implicit solvent you can really see a huge benefit and perhaps that might open some new doors. -Matt Larson On Wed, Oct 12, 2011 at 9:54 AM, Szilárd Páll <szilard.p...@cbr.su.se> wrote: > Dear Stephan, > >> Radeons work as well. You can put a 3-4 GPU board together with the highest >> end AMD or Intel chip for 3K, plus 16G RAM if you look around for a day or >> two, but the cooling is the main problem (with 1/4 the price radeons Vs. GTI >> cards), so one has to take cooling into account (h20 cost another 800$, or >> investing in 4-6 good fans/cooling an additional 2-300$). If you have a >> slightly higher budget you can get multi CPU boards with 4 GPU slots, ie 4 >> or 8 CPU's (direct via mail from Taiwan), but the CPU's and GPU's is where >> the money is spent. > > No, Radeons don't work and won't work in the near future - Gromacs > doesn't support OpenCL. Cooling needs attention, but in reality it's > nowhere near $2-300 extra - unless you want the fans with funky leds. > > Btw, what software is the above hardware description targeting? To me > it sounds more like a gaming rig and not something specifically aiming > at maximum performance with Gromacs 4.5 (nor 4.6 which is yet to be > released). > >> As far as I have seen GPU Gromacs runs at around 1 Teraflop per Radeon 5900 >> series (double percission, single is supposed to run around 4 tera flops per >> GPU, so depends on your needs, desires as far as simulations), and the >> latest Intel 970's are around 400-500 Gflops/chip. > > Again, I might be missing something, but how exactly does Gromacs run > on Radeons? I assume when referring to the i7 970 (?) above you meant > 40-50 GFlops/chip - the i7 970 should have 70 GFlops peak. Also note > that Flops are not every useful, what matters is time to solution for > the specific problem one wants to solve. > > Cheers, > -- > Szilárd > >> -- >> NEU: FreePhone - 0ct/min Handyspartarif mit Geld-zurück-Garantie! >> Jetzt informieren: http://www.gmx.net/de/go/freephone >> -- >> 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
