[gmx-users] mdrun crashes with 'One or more interactions were multiple assigned in the domain decompostion'

[Sebastian Breuers]

Dear all,

searching for the mentioned error message I found a bug report for 
mdrun. It seemed to be fixed, but in my setup it appears again and I am 
not sure if I could do something about it.

I did not attach the tpr file since it is bounced by the mailing list 
and I'd like to get at least a hint without waitng for approval of the 
rejected mail. :)
The simulation crashes with 64 CPUs after step 11237000 with the 
following entry in the log file:

-------------------------------------------------------
Program mdrun, VERSION 4.5.4
Source code file: 
/home/breuerss/local/src/gromacs-4.5.4/src/mdlib/domdec_top.c, line: 352

Software inconsistency error:
One or more interactions were multiple assigned in the domain decompostion
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------

That means that the simulation already ran for some time. I could also 
finish some runs successfully with the very same topology but different 
simulation parameters.

For any help or hints how I could fix it I would be grateful.

Best regards


Sebastian

-- 
_____________________________________________________________________________

Sebastian Breuers               Tel: +49-221-470-4108
EMail: breuerss at uni-koeln.de

Universität zu Köln             University of Cologne
Department für Chemie           Department of Chemistry
Organische Chemie               Organic Chemistry

Greinstraße 4                   Greinstraße 4
Raum 325                        Room 325
D-50939 Köln                    D-50939 Cologne, Federal Rep. of Germany
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