[gmx-users] Fwd: Improve performance

[Justin Lemkul]

On Fri, Apr 5, 2013 at 10:51 PM, 陈照云 <chenzhaoyun06 at gmail.com> wrote:

> Hi!
> I have some questions.
> 1. Is there any method for me to improve my mdrun performance?
>     I have read the manual,and tested some option of mdrun,such as
> -rdd,-rcon,-dds,-gcom. But they doesn't work. I have no idea about that.
>

It is usually unnecessary to mess with these settings. We have absolutely
no way to help you without knowing what system you're simulating, available
hardware, etc.


> 2. Can gromacs 4.6.1 support K20?
>    I want to use CPU+GPU. But I met some question when I compiled the mdrun
> with k20.The question is that it can't find libopenmm.But I have installed
> openmm5.1.I have no idea.
>
>
OpenMM may not even build properly any more, and it certainly is not
required to make use of GPU accelerators.  K20 cards should definitely give
you good performance.  As I recall, Erik was using one in the webinar just
a few days ago.

-Justin

-- 

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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540)
231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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