[gmx-users] Fwd: Improve performance

Justin Lemkul jalemkul at vt.edu
Sat Apr 6 04:57:11 CEST 2013

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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540)


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