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

[Noam Bernstein]

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