[gmx-users] gpu k20x vs k40

Andrei Neamtu neamtuandrei at gmail.com
Tue May 20 10:05:12 CEST 2014

Dear Mirco,

Many thanks for your reply!

It is a server rack based solution. Mainly plain molecular dynamics with


*Dr. Andrei Neamtu, PhD, Lecturer Department of Physiology "Gr. T. Popa"
University of Medicine and Pharmacy of Iasi http://www.umfiasi.ro/
<http://www.umfiasi.ro/> Str. Universitatii nr. 16 IASI, Jud. Iasi ROMANIA*

On Tue, May 20, 2014 at 10:43 AM, Mirco Wahab <
mirco.wahab at chemie.tu-freiberg.de> wrote:

> On 20.05.2014 08:13, Andrei Neamtu wrote:
>> We are currently in the process of buying several servers which will
>> include GPU accelerato.
>> Because of the price / performance balance in case of our limited funds we
>> have to choose between K40 and K20X tesla accelerators.
>> Initially, we wanted 2 GPU's/node (dual Xeon E5-2680v2 2.8GHz) but as
>> expected the funds were  enough for only 1 K40 per node. Instead, it may
>> be
>> feasible to be able to put 2 K20x in each node.
> The difference in performance between K20X and K40 is rather
> marginal. The main advantage of the K40 is RAM (which you
> won't probably ever need with GROMACS).
>  We tried to make a test through NVidia TestDrive but the things take too
>> long. (still :) )
>> My question is if anybody can make a suggestion of which should be more
>> convenient for GROMACS performance: 2 x K20x  versus 1 K40 per node. In
>> the
>> absence of any testing opportunity any suggestion is extremely valuable to
>> us.
> What kind of "box" is this? If it isn't server rack based, you
> could even give GTX-780Tis a try (for workstation setups).
> These will be, with single precision GROMACS, much faster
> than even the K40s (while possessing less RAM than the K20X).
> The answer really depends on your circumstances. What type of
> servers, what type of planned simulations, etc.
> Regards
> M.
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