Dear dac,
Thanks for your reply, the energies seem fine so I guess it should be that a
molecule drifted off. Is there anyway to avoid/overcome this by any chance?
Thanks
Ming Hui
On 9/16/07, David A. Case <case.scripps.edu> wrote:
>
> On Sat, Sep 15, 2007, ming hui wrote:
> >
> > lib-4190 : UNRECOVERABLE library error
> > A numeric input field contains an invalid character.
> >
> > Encountered during a sequential formatted READ from unit 9
> > Fortran unit 9 is connected to a sequential formatted text file:
> > "md_vdw_0.45.rst"
> > Current format: 9028 FORMAT(6f12.7)
>
> Examine md_vdw_0.45.rst with a text editor. You will find that there are
> "*"
> characters, where the coordinates became so large that they would not
> longer
> fit into the area reserved for them.
>
> This might be just because the whole molecule has drifted very far from
> the
> origin, or it might be a sign of bad behavior in the simulation. The
> easiest
> way to start is to visually examine the system at various times during the
> simulation to see what has taken place. Also be sure to examine the
> energies
> closely to see any evidence of bad behavior.
>
> ...dac
>
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Received on Sun Sep 23 2007 - 06:07:13 PDT
