[gmx-users] REMD problems

[Marcus Kubitzki]

Hi Diego,

during initialization of an REMD run, GMX checks if certain
properties are equal among replicas. If not, this incompatibility
errors occurs. Check the log files, for there is written what
is not identical in one of your replicas. Look for
"XXX is not equal for all subsystems"

Marcus

Diego Nolasco wrote:
> Dear gmx-users,
> 
> I am facing some problems with replica exchange.
> Few seconds after the job submission it ends with the error below:
> 
> "
> Error on node 0, will try to stop all the nodes
> Halting parallel program mdrun on CPU 0 out of 8
> 
> -------------------------------------------------------
> Program mdrun, VERSION 3.3.3
> Source code file: main.c, line: 177
> 
> Fatal error:
> The 8 subsystems are not compatible
> "
> 
> I am using a single topology for all configurations, but it still
> doesn't work.
> Does anyone have any tip over this problem?
> 
> Thanks in advance,
> Diego.
> 
> 
> 
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-- 
Dr. Marcus Kubitzki
Max Planck Institute for Biophysical Chemistry
Computational Biomolecular Dynamics Group
Am Fassberg 11
D-37077 Göttingen
Germany
phone: ++49-551-2012312
fax: ++49-551-2012302
Email: mkubitz[at]gwdg.de
www: http://www.mpibpc.mpg.de/groups/de_groot/