[gmx-developers] Nr of graph edges per atom and distance restraints

[Berk Hess]

Hi,

I assume this mail was meant for Bert de Groot, not the developers list?

Anyhow, the problem you mention has not been fixed (yet).
We should make the graph memory allocation fully dynamic.
To run your simulation, you need to increase the number 4
on line 229 of src/gmxlib/mshift.c. Currently the code
only supports 4 restraints per atom.

Berk.


jhaas at gwdg.de wrote:

>Hi Bert,
>
>
>auf der bugliste ist er noch nicht gefixed, hast Du ne loesung mit der ich
>das Problem umgehen kann, ausser 321?
>ich wollte die Distance restraints plus die orientational restraints
>einsetzen und bekam genau diese FEhlermeldung, RDC alleine funktioniert
>...
>gruss Juergen
>  
>
>>Hi,
>>
>>I just ran into a problem when using distance restraints. mdrun gives up
>>with:
>>
>>-------------------------------------------------------
>>Program mdrun, VERSION 3.3
>>Source code file: mshift.c, line: 95
>>
>>Fatal error:
>>More than 8 graph edges per atom (atom 529)
>>
>>-------------------------------------------------------
>>
>>
>>Could it be that distance restraints are not properly taken into account
>>when determining maxedge?
>>
>>3.2.1 seems not to have this problem.
>>
>>cheers,
>>
>>Bert
>>
>>
>>
>>____________________________________________________________________________
>>Bert de Groot, PhD
>>
>>Max Planck Institute for Biophysical Chemistry
>>Computational biomolecular dynamics group
>>Am Fassberg 11
>>37077 Goettingen, Germany
>>
>>tel: +49-551-2012308, fax: +49-551-2012302
>>
>>email: bgroot at gwdg.de
>>http://www.mpibpc.gwdg.de/abteilungen/073
>>____________________________________________________________________________
>>_______________________________________________
>>gmx-developers mailing list
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>>
>>    
>>
>
>
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