[CP2K:2730] Re: constraint/target

[rupa]

Hi Teo,
I got little problem with "Target" again. After using -ve sign for
target growth (keywords below), I do get target limit 1.0 angstrom,
but in the 1st step itself and it remains at 1.0 for rest of the
steps. It does not depend on the step size. This is little strange for
me.

      TARGET [angstrom] 1.8
      TARGET_GROWTH [angstrom*fs^-1]  -0.0001
      TARGET_LIMIT [angstrom] 1.0

Please suggest.
Thanks

On May 19, 4:18 pm, rupa <shyam... at googlemail.com> wrote:
> Thanks Teo, I shall try that.
>
> On May 19, 3:50 pm, Teodoro Laino <teodor... at gmail.com> wrote:
>
>
>
> > Arithmetics is based on sign!
> > What about using a "-" in front of 0.001 ?
>
> > Teo
>
> > rupa wrote:
> > > Hi Teo,
> > > Thanks for the prompt reply. I am sorry for not being clear enough in
> > > my last mail.
> > > The section below I have used in my input that implies the target to
> > > decrease from 1.8 to 1.0 Angstrom, but in trajectory file I find the
> > > target fixed at 1.8 Å.
> > > TARGET [angstrom] 1.8
> > > TARGET_GROWTH [angstrom*fs^-1]  0.001
> > > TARGET_LIMIT [angstrom] 1.0
>
> > > But if I increase the target from 1.0 to 1.8 Angstrom, the section
> > > below works fine.
> > > TARGET [angstrom] 1.0
> > > TARGET_GROWTH [angstrom*fs^-1]  0.001
> > > TARGET_LIMIT [angstrom] 1.8
>
> > > This implies, Target_limit > Target works, but not other way around.
> > > I hope I am clear enough now.
>
> > > Thanks
> > > Rupa
>
> > > On May 19, 3:27 pm, Teodoro Laino <teodor... at gmail.com> wrote:
>
> > >> Dear Rupa,
>
> > >> the section you have posted:
>
> > >>> &COLVAR
> > >>>       &DISTANCE
> > >>>        ATOMS 1 6
> > >>>       &END DISTANCE
> > >>>     &END COLVAR
> > >>> &END SUBSYS
> > >>> ******
> > >>> &CONSTRAINT
> > >>>     &COLLECTIVE
> > >>>       COLVAR 1
> > >>>       INTERMOLECULAR T
> > >>>       TARGET [angstrom] 1.8
> > >>>       TARGET_GROWTH [angstrom*fs^-1]  0.001
> > >>>       TARGET_LIMIT [angstrom] 1.0
> > >>>     &END COLLECTIVE
> > >>>     &LAGRANGE_MULTIPLIERS ON
> > >>>      COMMON_ITERATION_LEVELS 3
> > >>>     &END LAGRANGE_MULTIPLIERS
> > >>> &END CONSTRAINT
>
> > >> tells only that you start from a constraint of 1.8 Angstrom and you
> > >> increase the constraint of the TARGET_GROWTH amount, Until you reach a
> > >> limit of 1.0 Angstrom (in your case the limit is already reached!).
>
> > >> I don't see any problem in the input that you have posted. Maybe you
> > >> should try to clarify better your problem.
>
> > >> Teo
>
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