[gmx-users] hardware setup for gmx

[Szilárd Páll]

Hi,

Please have a look at the gmx-users history, there has been recent
discussions about this topic.

Brief answer:
* If you only/mostly run GROMACS using GPU, Intel CPUs with many fast cores
combined with high-end Geforce GTX cards will give the best performance/$;
e.g. currently i7 4930K + GTX 770,780 is what I would recommend
* The ideal hardware balance depends on the kind of simulations you plan to
do (e.g. system size, cut-off, #of concurrent simulations, etc.).

Note however, that you could get much better perf/buck on e.g. AMD CPUs
with middle-range GTX cards e.g. if you have many small simulations to run
concurrently (and especially if you want rack-mountable OEM servers).

Cheers,


On Thu, Jul 3, 2014 at 3:46 PM, Michael Brunsteiner <mbx0009 at yahoo.com>
wrote:

>
>
> Hi,
>
> can anybody recommend a hardware setup to perform MD runs (with PME) that
> has a good
> price-performance ratio? ... in particular I'd be interested in learning
> which combinations
> of CPU and GPU can be expected to provide a good FLOPS-per-dollar ratio
> with the more
> recent gmx versions (4.6 or 5.0)?
>
> thanks in advance for any recommendations!
>
> Michael
>
>
>
> ps: if your opinion is highly subjective and/or perhaps prone to make
> particular hardware vendors
> really sad, you might want to send your answer only to my email rather
> than to all gmx-users)
>
>
>
> ===============================
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-- 
Páll Szilárd