[CP2K:8644] Re: Questions about AdBF-QM/MM in cp2k

Noam Bernstein no... at bollweevil.gdbg.org
Mon Feb 6 21:17:52 UTC 2017

On Sun, Feb 5, 2017 at 1:00 AM, Ivan Gladich <igla... at gmail.com> wrote:
> Dear Noam,
> So, two questions
> a) 10 should be the core list atoms but which is the meaning of labels 7 and
> 5?

10.0 is core list
7.0 is QM dynamics (what's called, misleadingly, "N_QM extended" above),
5.0 is buffer

> b) I cannot match the numbers because the labels tells me that I have 17 QM
> atoms in the extended or extended plus buffer.
> The Output points toward much higher number  (66)

If those lines are the only ones that are non-zero, then I agree
there's a mismatch, but it's hard for me to imagine how that happens,
since the files are written from the same internal data structures
that are used to generate the counts that are printed above.  I'll try
to run with your input files.


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