Bug Report: COMBINE_COLVAR
Cho S
chot... at gmail.com
Tue Jul 18 06:17:50 UTC 2017
Hello,
I have noticed a bug where COMBINE_COLVAR incorrectly reports COLVAR values.
For example, one would expect two COLVARs below to be the same:
&COLVAR
&COORDINATION
ATOMS_FROM 1
KINDS_TO H
NN 9
ND 14
R0 [angstrom] 1.5
&END COORDINATION
&END COLVAR
and
&COLVAR
&COMBINE_COLVAR
&COLVAR
&COORDINATION
ATOMS_FROM 1
KINDS_TO H
NN 9
ND 14
R0 [angstrom] 1.5
&END COORDINATION
&END COLVAR
FUNCTION CV_combined
VARIABLES CV_combined
&END COMBINE_COLVAR
&END COLVAR
However, metadynLog reports correct CV1, while CV2 (combined CV) is listed
as 0.
I think this bug was reported earlier
at https://groups.google.com/forum/#!searchin/cp2k/COMBINE_COLVAR%7Csort:relevance/cp2k/_uFtNhs8ptY/la3vSdiX7I4J
but apparently it is not fixed yet.
I would like to confirm that this bug is (at least) specific to
COMBINE_COLVAR, where COORDINATION is used together with ATOMS_FROM and
KINDS_TO.
I have attached an input file that would reproduce this result. It should
take less than a minute to run on a single core.
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