[CP2K:8626] Questions about AdBF-QM/MM in cp2k

[Noam Bernstein]

On Thu, Feb 2, 2017 at 3:11 PM, Noam Bernstein
<no... at bollweevil.gdbg.org> wrote:
> On Thu, Feb 2, 2017 at 12:59 AM, Ivan Gladich <igla... at gmail.com> wrote:

>>
>>
>> 3) Is it possible to write, at each time step of my run, a label or the
>> indexes of the atoms in the dynamical and extended QM/MM region?
>>
>>
>> I tried using
>>
>>
>>       &FORCE_MIXING_LABELS
>>
>>          FORMAT XYZ
>>
>>          &EACH
>>
>>             MD 1
>>
>>          &END EACH
>>
>>          COMMON_ITERATION_LEVELS 0
>>
>>       &END FORCE_MIXING_LABELS
>>
>>
>> but it seems that it labels only the atoms in the QM CORE, i.e.,
>> *fmlabels-1_23.xyz
>>
>>
>>     6482
>>
>>  i =       23, time =       11.500, E =       -21.9207476721
>>
>>  BR        10.0000000000       10.0000000000       10.0000000000
>>
>>   O        10.0000000000       10.0000000000       10.0000000000
>>
>>   O         0.0000000000        0.0000000000        0.0000000000
>>
>>   H         0.0000000000        0.0000000000        0.0000000000
>>
>>   H         0.0000000000        0.0000000000        0.0000000000
>>
>
> Good question.  I'll take a look at the source and remind myself what
> kind of functionality is available.

I looked at the source, and I see no reason why this should be the
case.  As far as I can tell it should write all the labels, values
4-10. How sure are you that there aren't some atoms with other label
settings (> 0)?  I think I'd need a full example (all the input files)
that shows this problem to usefully investigate further.  Ideally one
that runs quickly.

       Noam