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

[Szilárd Páll]

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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