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

[Berk Hess]

Bert de Groot wrote:

>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.
>
>  
>
That could very well be.
I have fixed all bugs and improved the graph construction for 3.3.
Therefore we now (in most cases) need less edges.
But indeed distance restraints could now cause problems.

To fix this you need to increase the number 4 in calc_start_end in mshift.c

Berk.