your initial structure looks to have extremely high VDW energies. You
should check the end of the heating step that generated the coordinates
used as input here, and see if the energy was ok or not. If it was ok there
but not here, something must be different about the 2 runs.
On Tue, Jan 12, 2021 at 9:38 AM MYRIAN TORRES RICO <
myriam.torres.iiq.csic.es> wrote:
> Hi,
>
> I have launched again my script with nstlim=10 and ntpr=1 but I
> haven't find differences...(I have attached the new output).
>
> Thanks in advance
>
>
> myriam
> David A Case <david.case.rutgers.edu> escribió:
>
> > On Tue, Jan 12, 2021, MYRIAN TORRES RICO wrote:
> >>
> >> I have attached the output file where the error appears, in case it
> >> was helpful. If you need others files, tell me.
> >
> > Try setting nstlim=10 and ntpr=1. That might give you some information.
> >
> > ....dac
> >
> >
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Received on Tue Jan 12 2021 - 07:00:05 PST
