[gmx-users] Hardware for best gromacs performance?

[Szilárd Páll]

Hi David,

Do you want to maximize throughput with multiple simulations or you
want single simulations as fast as possible?

In general, as few and fast CPU(s)/GPU(s) is best - especially with
such small systems as yours which won't scale very well to more than
1-2 GPUs. As I previously mentioned on the list, your budget option is
a fast Intel desktop (i7) CPU with a GTX 680/770/780 GPU, the pricey
one is to go with a dual-socket server/workstation machine and 2xTITAN
GPUs.

NVIDIA & partners has a free "test drive" program which may be useful
for you to try out a few machine configurations before buying. (Note
that I have never tried it myself, so I can't provide more details or
vouch for it in any way.)

Cheers,
--
Szilárd Páll


On Fri, Nov 1, 2013 at 3:08 AM, David Chalmers
<David.Chalmers at monash.edu> wrote:
> Hi All,
>
> I am considering setting up a small cluster to run Gromacs jobs.   The aim would be to maximise ns/day/$ for smallish systems of 15-30,000 atoms.   Can anybody provide advice/benchmarks/anecdotes about what type of current hardware provides the best performance/price?  Would it be something like a dual core xeon system with two (or more?) Titan GPUs?
>
> Thanks
>
> David
>
> -------------------------------------------------------------------
>
> David Chalmers
> Senior Lecturer
> Faculty of Pharmacy and Pharmaceutical Sciences
>
> Medicinal Chemistry
> Monash Institute of Pharmaceutical Sciences
>
> Monash University (Parkville campus)
> 381 Royal Parade, Parkville
> Victoria 3052, Australia
>
> Tel: +61 3 9903 9110
> Fax: +61 3 9903 9582
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