[gmx-developers] No WHITE nodes found error

[Berk Hess]

Hi,

Could you send me a tpr file?

Berk

Carsten Kutzner wrote:
> Hi,
>
> I am having some trouble with one MD system here. I am using
> today's CVS gromacs for a (big) system which runs fine with
> older CVS versions. I think the problem is related to the new
> molecular topology code. The error message I get is
>
> -------------------------------------------------------
> Program mdrun, VERSION 4.0_beta1
> Source code file: mshift.c, line: 575
>
> Fatal error:
> No WHITE nodes found while nW=3369
>
> -------------------------------------------------------
>
> The problem seems to me that in do_pbc_first_mtop (l. 305 of md.c)
> at one iteration of the loop a graph with g->nnodes = 0 is created
> by mk_graph_ilist (while at the same time g->nbound=nW=3369 in 
> mk_mshift).
> A bit later in  the routine first_colour the loop
>
> for(i=fC; (i<g->nnodes); i++)
>
> is not executed, since both fC and nnodes are 0, therefore the
> first_color routine returns -1, triggering the gmx_fatal.
>
> Thanks for any hints.
>
> Carsten
>
>
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