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

Szilárd Páll szilard.pall at cbr.su.se
Wed Oct 12 16:54:23 CEST 2011

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

> 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.


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