[gmx-users] hardware setup for gmx

Szilárd Páll pall.szilard at gmail.com
Tue Jul 8 19:57:15 CEST 2014


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).


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

> 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)
> ===============================
> Why be happy when you could be normal?
> --
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.

Páll Szilárd

More information about the gromacs.org_gmx-users mailing list