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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170717/a3982eed/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k.inp
Type: chemical/x-gamess-input
Size: 2210 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170717/a3982eed/attachment.inp>


More information about the CP2K-user mailing list