[gmx-users] Meaning of bPBC

Gu, Xiang xgu at cc.hut.fi
Sun Jun 20 20:01:15 CEST 2010


I'd like to ask the exact meaning of the bool variant bPBC, especially 
in domdec.c. What does it exactly mean? It should relate to periodic 
boundary condition I think. I had a system bounded by periodic boundary 
condition on all 3 directions, and I used 4 nodes for simulation. The 
system was found to be domain-decomposed on x direction into 4 pieces of 
equal size; but bPBC was 1,0,0,0 for nodes 0,1,2,3 respectively. 
Therefore I was a bit confused about its meaning, Can anyone help me 
explaining that?

Thanks and with best wishes!

Xiang Gu

Xiang Gu, PhD, Postdoctoral Research Fellow
Department of Applied Physics
Helsinki University of Technology (TKK), Finland
Tel: +358-9-470 23137
Email: xgu at cc.hut.fi

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