[gmx-developers] Performance checklist

Bogdan Costescu bcostescu at gmail.com
Fri Oct 12 15:36:26 CEST 2012

Hi Berk!

Having this list is a very good idea ! I just hope that it's
maintained synchronized with the development.

I don't quite understand the statement:

"Note that even with a small reported imbalance, the automated
PME-tuning might have reduced the imbalance. You could still gain
performance by changing the mdp parameters or increasing the number of
PME nodes."

Could you please clarify it ? Also it might be worth mentioning
g_tune_pme in this context.


On Fri, Oct 12, 2012 at 3:21 PM, Berk Hess <hess at kth.se> wrote:
> Hi,
> I added a performance check-list on the Gromacs site:
> http://www.gromacs.org/Documentation/Performance_checklist
> If something is unclear or you have something to add, pease tell me.
> Note that about half of the points on the list only apply to version 4.6.
> Cheers,
> Berk

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