Thanks a lot, certainly we will try that in the near future.
On Tue, Feb 19, 2013 at 10:29 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> Dear Charles
>
> The machines we have jointly designed with Exxact should be suitable:
>
> http://ambermd.org/gpus/recommended_hardware.htm#exxact_machines
>
> Specifically one can customize the CPU and so you could for example
> request 8 core, 3.0GHz CPUs instead of cheaper 6 or 4 core variants. Even
> with high spec CPUs a single 4 x GTX680 node will come in under $8K or so.
> Less if you request lower specced CPUs. The issue is likely to be more how
> well the various codes run on GTX680 cards which have very limited double
> precision compared with the Kepler K20 cards. The later will add
> significantly to the cost. You might want to check with the various code
> authors about the suitability of GTX680 cards for their applications. My
> guess would be that Gromacs should be fine with GTX680s, last time I
> checked they were using OpenMM which is single precision. NAMD might
> require K20s since they may be using double precision on the GPUs. I have
> not tried this explicitly though so am only speculating.
>
> My advice would be to sign up for the free GPU test drive with Exxact
> here: http://exxactcorp.com/testdrive/AMBER/
>
> They have both 4xGTX680 and 4xK20 machines available, with 8 core E5-2660
> CPUs. That way you can try running both AMBER and Gromacs on these two
> machines and thus decide for yourself if you will need the K20 cards or
> whether GTX680s will suffice.
>
> I hope that helps.
>
> All the best
> Ross
>
>
>
> On 2/19/13 7:12 PM, "Charles Do" <cdonssim.gmail.com> wrote:
>
> >Hi
> >
> >Is this Kepler GTX680 MD Workstation generally good for any MD simulation
> >softwares such as GROMACS ? My first guess is no, because GROMACS highly
> >depends on CPUs than GPUs. Is there a cost-effective small size machine
> >good for general simulation works (both AMBER and GROMACS ) under $20,000
> >?
> >
> >Thank you,
> >
> >C. Do
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> >AMBER.ambermd.org
> >http://lists.ambermd.org/mailman/listinfo/amber
>
>
>
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Received on Tue Feb 19 2013 - 20:00:02 PST
