[gmx-users] GPU performance in Gromacs 5

Carsten Kutzner ckutzne at gwdg.de
Wed Oct 22 10:02:08 CEST 2014

Hi Jane,

On 21 Oct 2014, at 22:05, Jian Yin <janeyin600 at gmail.com> wrote:

> Hi there!
> Does anyone know that how does the number of cpu cores and the clock speed
> of each cpu core affects the GPU performance? Is there a sweetspot with
> regards to performance?

In most cases the performance will increase in any of these cases:

- increased CPU clock speed
- increased number of CPU cores
- increased GPU performance due to more or better GPUs.

So in terms of performance (assuming your system is not too small)
the more, the better, i.e. no sweetspot. However, you will get
the most for you money if GPU power is somehow balanced with
regard to CPU power: There is a sweetspot for the Gromacs
performance you get per money invested. If you want a cheap 
workstation with a good performance/price ratio, a 4 to 6-core Intel
CPU with one GTX 770, 780, 980 card is usually a good choice.


> Thanks a lot!
> Jane
> -- 
> Dr. Jane Yin
> Postdoctoral Researcher
> 3105 Gilson Lab Office
> Skaggs School of Pharmacy and
> Pharmaceutical Sciences, UCSD
> 9500 Gilman Dr., La Jolla, CA 92093-0736
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Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302

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