[gmx-users] REMD: after replica exchange breakdown
sebastian.waltz at physik.uni-freiburg.de
Tue May 10 18:32:21 CEST 2011
Dear GROMACS User,
I'm running a REMD MD of 32 replicas. It worked for the first few
replica exchanges. After 30ps again two replicas were exchanged and I
received the Error:
x particles communicated to PME node y are more than a cell length out
of the domain decomposition cell of their charge group
I am using NVT assembles for each replica with a exchanging interval of
5ps. For each replica I use 4 processors. Constraint are only the bonds
to hydrogens (constraints = hbonds). Using PME for electro static.
When running each replica for its own everything is working fine,
nothing is blowing up like one would expect after getting the above Error.
Every help is very welcome
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