[gmx-developers] What is the function of 'dd_collect_state' used to ?

Berk Hess hess at cbr.su.se
Tue Mar 22 10:30:45 CET 2011


You don't want to do this that way, that's an enormous amount of work.
Take the advice of the previous answers to your mail:
You probably want to use the mdrun -multi functionality and use something
similar to the replica exchange functionality in replex.c.


On 03/22/2011 04:38 AM, Yukun Wang wrote:
> Hi
>     What is the function of 'dd_collect_state' used to ?
> In the md.c there is a function as:
>   dd_collect_state(cr->dd,state,state_global)
> I don't know what' the mean of it,and where was it defined.
> I want to realize a work by gromacs, that there are several 
> simulations which coulped weakly only by exchanging position 
> information of a group of atoms for every n steps, and for each 
> simulation I want to run parallelly. So the trouble is coming for each 
> simulation with domain decomposition parallelizing that this group of 
> atoms would be distributed in different node.
> How can I get those data from different nodes in the running time?  If 
> I put the self-written coulping code in the master node for each 
> simulation how I do this data gathering job?

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