[gmx-users] replica exchange

Carsten Kutzner ckutzne at gwdg.de
Thu Jan 12 17:15:48 CET 2006

On Fri, 13 Jan 2006, Mark Abraham wrote:

> Marc F. Lensink wrote:

> > i do not understand why this is.  replica's only need to talk to their
> > neighbours, and only then every so many simulation steps.  for that,
> > communication by phone should be enough!
> Of course!
> > i'm talking about 16-20 replica's ie cpu's (8-10 nodes).  using mpich,
> > not lam.
> MPICH is not supported/recommended. LAM is. Please read the
> documentation on the gromacs webpage.
> Mark

If you definitely need mpich, you might want to try mpich-2.
mpich-1.x Gromacs hangs when using more than 4 CPUs on Ethernet,
don't know why.

Schoene Gruesse,


Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics Department
Am Fassberg 11
37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
eMail ckutzne at gwdg.de

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