[gmx-users] Gromacs: Cloud Vs. Boinc Server?

[Szilárd Páll]

> 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

Ummm, that compatibility table is a little outdated. I've just added a
few more cards (GTX 5xx, some 4xx, and Tesla 2090s, 2075s).

>  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.

Right, the GTX 580 is as fast as it gets. However, from a
price/performance point of view the 570 way better and depending on
the use case even a 560 can be a decent and cheap option.

--
Szilárd



> On Wed, Oct 12, 2011 at 9:54 AM, Szilárd Páll <szilard.pall at 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
>>
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