[gmx-developers] Locating particles across nodes under domain decomposition

[Sergiu Picioreanu]

Hi there,

I've been working on writing a small package for Gromacs 4.6.5 (and 
later for the 5.0 version) and I had a quick question. There will be 
circumstances when I will need information on one node about a particle 
which may be on a separate node, and I'm just trying to figure out the 
best way for me to find the location of my desired particle. For 
example, if particle A on node 1 needed information about particle B, 
which could either be on node 2 or 3, is there a method already in place 
for finding out which node particle B resides on? Is there any variable 
already in Gromacs that keeps track of which node each particle is on at 
a given time step when domain decomposition is active or will I have to 
create a method for keeping track of this information myself?

Cheers,

Sergiu