Lagrange multipliers

[ivaylo]

Hi Teo,
Thanks for the quick reply. Scripting may help but eventually it may
be best to provide the option to selectively turn off the printing
from cp2k. Since there is no compression the file size can quickly get
out of hand. For instance five steps on a small (~70,000 atom QMMM
system) produces a ~10M file.  A typical 6ps run at this rate would
create a 24G file (and 20-50ps runs would be quite unmanagable).

Cheers,
Ivaylo

On Mar 22, 11:08 pm, Laino Teodoro <teodor... at gmail.com> wrote:
> Hi,
>
> the way it is now, you get always the Lagrange multipliers of all  
> constraints.
> The order in the file is: first all internal (collective, 3x3, 4x6)  
> then all external (collective,
> 3x3, 4x6).
> WIth some scripting you should be able to get the numbers you want.
>   cheers,
> Teo
>
> On 23 Mar 2009, at 06:26, ivaylo wrote:
>
>
>
>
>
> > Hello all,
> > I encountered the following problem while trying out constrained MD
> > with cp2k (QMMM).
>
> >   &CONSTRAINT
> >     &G3X3
> >       EXCLUDE_QM
> >       DISTANCES 1.8896447 1.8896447 3.0862864
> >       MOLNAME MOL6  # these constraints need to be enforced to keep MM
> > water rigid
> >       ATOMS 1 2 3
> >     &END G3X3
> >     CONSTRAINT_INIT T
> >     &COLLECTIVE
> >      COLVAR 1  # this is the colvar for which I want to print the
> > lagrange multiplier
> >      INTERMOLECULAR T
> >      TARGET [angstrom] 0.0
> >     &END COLLECTIVE
> >     &LAGRANGE_MULTIPLIERS ON
> >      ADD_LAST NUMERIC
> >      COMMON_ITERATION_LEVELS 26000
> >      FILENAME ./CONSTRAINT
> >     &END LAGRANGE_MULTIPLIERS
> >   &END
>
> > The problem is that when  LAGRANGE_MULTIPLIERS  is set to ON all
> > values (MM water included) are dumped into the ./CONSTRAINT file. Is
> > there a way to print only the lagrange multiplier for the collective
> > variable of interest? Any ideas would be appreciated.
>
> > Cheers,
> > Ivaylo- Hide quoted text -
>
> - Show quoted text -