I've been running on my Universities GPU nodes these are one E5-xeon (6-cores 12 threads) and have 4 Nvidia 690gtx's. My system is 93 000 atoms of DMF under NVE. The performance has been a little disappointing ~10ns/day. On my home system using a core i5-2500 and a nvidia 560ti I get 5.4ns/day for the same system. On our HPC system using 32 nodes each with 2 quad-core xeon processors I get 30-40ns/day.
I think that to achieve reasonable performance the system has to be balanced between CPU's and GPU's probably getting 2 high end GPU's and a top end xeon E5 or core i7 would be a good choice. Richard From: lloyd riggs <lloyd.ri...@gmx.ch<mailto:lloyd.ri...@gmx.ch>> Reply-To: Discussion users <gmx-users@gromacs.org<mailto:gmx-users@gromacs.org>> Date: Saturday, 25 May 2013 12:02 To: Discussion users <gmx-users@gromacs.org<mailto:gmx-users@gromacs.org>> Subject: Aw: Re: [gmx-users] GPU-based workstation More RAM the better, and the best I have seen is 4 GPU work station. I can use/have used 4. The GPU takes 2 slots though, so a 7-8 PCIe board is really 3-4 GPU, except the tyan mentioned (there designed as blades so an 8 or 10 slot board really holds 8 or 10 GPU's). There's cooling problems though with GPU's, as on a board there packed, so extra cooling things may help not blow a GPU, but I would look for good ones (ask around), as its a video game market and they go for looks even though its in casing? The external RAM (not onboard GPU RAM) helps if you do a larger sim, but I dont know performance wise, the onboard GPU, the more RAM the marrier...so yes, normal work stations you can get 4 GPU's for a 300 US$ board, but then the price goes way up (3-4000 US$ for an 8-10 gpu board). RAM ordered abroad is also cheep, 8 or 16 MB Vs. Shop...I have used 4 GPU's but only on tests software, not Gromacs, so would be nice to see performance...for a small 100 atom molecule and 500 solvent, using just the CPU I get it to run 5-10 minutes real for 1 ns sim, but tried simple large 800 amino, 25,000 solvent eq (NVT or NPT) runs and they clock at around 1 hour real for say 50 ps eq's.... Stephan Gesendet: Samstag, 25. Mai 2013 um 07:54 Uhr Von: "James Starlight" <jmsstarli...@gmail.com<mailto:jmsstarli...@gmail.com>> An: "Discussion list for GROMACS users" <gmx-users@gromacs.org<mailto:gmx-users@gromacs.org>> Betreff: Re: [gmx-users] GPU-based workstation Dear Dr. Watkins! Thank you for the suggestions! In the local shops I've found only Core i7 with 6 cores (like Core i7-39xx) and 4 cores. Should I obtain much better performance with 6 cores than with 4 cores in case of i7 cpu (assuming that I run simulation in cpu+gpu mode )? Also you've mentioned about 4 PCeI MD. Does it means that modern work-station could have 4 GPU's in one home-like desktop ? According to my current task I suppose that 2 GPU's would be suitable for my simulations (assuming that I use typical ASUS MB and 650 Watt power unit). Have someone tried to use several GPU's on one workstation ? What attributes of MB should be taken into account for best performance on such multi-gpu station ? James 2013/5/25 lloyd riggs <lloyd.ri...@gmx.ch<mailto:lloyd.ri...@gmx.ch>> > There's also these, but 1 chip runs 6K US, they can get performance up to > 2.3 teraflops per chip though double percission...but have no clue about > integration with GPU's...Intell also sells their chips on PCIe cards...but > get only about 350 Gflops, and run 1K US$. > > http://en.wikipedia.org/wiki/Field-programmable_gate_array and vendor > http://www.xilinx.com/ > > They can design them though to fit a PCIe slot and run about the same, but > still need the board, ram etc... > > Mostly just to dream about, they say you can order them with radiation > shielding as well...so... > > Stephan Watkins > > *Gesendet:* Freitag, 24. Mai 2013 um 13:17 Uhr > *Von:* "James Starlight" > <jmsstarli...@gmail.com<mailto:jmsstarli...@gmail.com>> > *An:* "Discussion list for GROMACS users" > <gmx-users@gromacs.org<mailto:gmx-users@gromacs.org>> > *Betreff:* [gmx-users] GPU-based workstation > Dear Gromacs Users! > > > I'd like to build new workstation for performing simulation on GPU with > Gromacs 4.6 native cuda support. > Recently I've used such setup with Core i5 cpu and nvidia 670 GTX video > and obtain good performance ( ~ 20 ns\day for typical 60.000 atom system > with SD integrator) > > > Now I'd like to build multi-gpu wokstation. > > My question - How much GPU would give me best performance on the typical > home-like workstation. What algorithm of Ncidia GPU integration should I > use (e.g SLI etc) ? > > > Thanks for help, > > > James > -- > gmx-users mailing list gmx-users@gromacs.org<mailto: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<mailto:gmx-users-requ...@gromacs.org>. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > -- > gmx-users mailing list gmx-users@gromacs.org<mailto: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. 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