[gmx-users] tabulated potential - problem

Mark Abraham mark.j.abraham at gmail.com
Tue Aug 18 15:50:58 CEST 2015


This is almost certainly a problem with simulation instability, so please
follow the approaches here
http://www.gromacs.org/Documentation/Terminology/Blowing_Up to discover
more about what is wrong.


On Tue, Aug 18, 2015 at 3:09 PM Liz Bell <LizBell at gmx.at> wrote:

> Dear all,
> I have a question about the handling of the tabulated interactions.
> I am using tabulated potentials for my simulations.
> With "grompp" there is no problem, i.e. no error messages.
> Running mdrun produces:
> Fatal error:
> A tabulated bond interaction table number 1 is out of the table range: r
> 13.532542, between table indices 135325 and 135326, table length 60000
> I really do not understand this error. Considering my system it seems to
> be senseless.
> The value for "r" in the first column of my table is ranged from 0 to 6nm
> with a step size of  0.001nm.
> My box size is 6nm. So how is it possible that a bonded interaction is
> greater than the box itselfs?
> I am actually thinking, that it should be enough that the table is ranged
> from 0 to 2 or 3nm as the interaction is a bonded one.
> Or does this error message only occur, because of the fact that my system
> is crashing - so as a result from an other error in my files?
> Tank you very much in advance.
> Best,
> Liz
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