[gmx-users] 2nd question related to load imbalance

[David van der Spoel]

On 2011-04-13 11.26, delara aghaie wrote:
> Hello
> Previously I used gromacs/3.3 for my simulations of DPPc
> monolayer+Tip4P2005. I saw that it uses particle decomposition
> Now I want to use versin 4.0.7 because I need tcoupl=v-rescale
> This version does the domain decomposition which causes load imbalance.
> with this version because of load imbalance and loss of performance the
> simulation needs longer time to run.
> so the question:
> what is the benefit of this domain decomposition. I think it causes the
> runs to be done slower !!!.
> thanks
> D.aghaie
>
4.0.7 is a lot better than 3.3 for scaling, but the latest version 4.5.4 
is even better. In addition it contains new features and bugfixes.

-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se