[CP2K:8660] Re: Questions about AdBF-QM/MM in cp2k

[Ivan Gladich]

Thank you Noam,
I checked again and the labels seem fine now, probably I mis overlook them

Thank you again for you answer and checking

All the best
Ivan



On Tue, Feb 7, 2017 at 7:06 PM, Noam Bernstein <no... at bollweevil.gdbg.org>
wrote:

> On Mon, Feb 6, 2017 at 4:17 PM, Noam Bernstein
> <no... at bollweevil.gdbg.org> wrote:
> >
> > 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.
>
> I ran with the input files on google drive (except only 5 time steps),
> and do not see any problems.  My output is entirely consistent:
>
> tin 1203 : fgrep N_QM stdout
> QMMM FORCE MIXING final count (not including links):  N_QM core_list
>    2 N_QM core     0 N_QM extended     9 N_QM buffered    45
> QMMM FORCE MIXING final count (not including links):  N_QM core_list
>    2 N_QM core     0 N_QM extended     9 N_QM buffered    45
> QMMM FORCE MIXING final count (not including links):  N_QM core_list
>    2 N_QM core     0 N_QM extended     9 N_QM buffered    45
> QMMM FORCE MIXING final count (not including links):  N_QM core_list
>    2 N_QM core     0 N_QM extended     9 N_QM buffered    45
> QMMM FORCE MIXING final count (not including links):  N_QM core_list
>    2 N_QM core     0 N_QM extended     9 N_QM buffered    45
> QMMM FORCE MIXING final count (not including links):  N_QM core_list
>    2 N_QM core     0 N_QM extended     9 N_QM buffered    45
>
> tin 1204 : fgrep -c ' 10.0' *fmlabel*xyz
> BrO_md-fmlabels-1_0.xyz:2
> BrO_md-fmlabels-1_1.xyz:2
> BrO_md-fmlabels-1_2.xyz:2
> BrO_md-fmlabels-1_3.xyz:2
> BrO_md-fmlabels-1_4.xyz:2
> BrO_md-fmlabels-1_5.xyz:2
>
> tin 1205 : fgrep -c ' 7.0' *fmlabel*xyz
> BrO_md-fmlabels-1_0.xyz:9
> BrO_md-fmlabels-1_1.xyz:9
> BrO_md-fmlabels-1_2.xyz:9
> BrO_md-fmlabels-1_3.xyz:9
> BrO_md-fmlabels-1_4.xyz:9
> BrO_md-fmlabels-1_5.xyz:9
>
> tin 1206 : fgrep -c ' 5.0' *fmlabel*xyz
> BrO_md-fmlabels-1_0.xyz:45
> BrO_md-fmlabels-1_1.xyz:45
> BrO_md-fmlabels-1_2.xyz:45
> BrO_md-fmlabels-1_3.xyz:45
> BrO_md-fmlabels-1_4.xyz:45
> BrO_md-fmlabels-1_5.xyz:45
>
> --
> You received this message because you are subscribed to a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit https://groups.google.com/d/
> topic/cp2k/u4xcztECsE0/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to
> cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170212/c12c19ce/attachment.htm>