[CP2K:3137] Metadynamics Bug report in colvar: DISTANCE

Teodoro Laino teodor... at gmail.com
Thu Mar 10 15:40:44 CET 2011


Dear Bernd,

it is not possible to use constraints with geometry optimization in CP2K.
You can still use restraints (instead of constraints), but for your specific case you have
to say that the COLLECTIVE is INTERMOLECULAR. Very probably atoms: 1,2,3 and 4 do not belong
to the same molecule. If they do, than there is a problem with your topology.

Hope this helps!
Teo

On Mar 10, 2011, at 3:33 PM, Bernd Ensing wrote:

> Dear people,
> 
> I would like to perform a constrained geometry optimazation with
> Quickstep. I have defined a torsion collective variable in the &SUBSYS
> part of the input:
> ===================================================================
>    &COLVAR
>      &TORSION
>        ATOMS 1 2 3 4
>      &END
>    &END
> ===================================================================
> 
> and a constraint definition in the &MOTION section:
> 
> ===================================================================
>  &CONSTRAINT
>    &COLLECTIVE
>      TARGET -1.3788
>      MOLECULE 1
>      COLVAR 1
>    &END COLLECTIVE
>  &END CONSTRAINT
> ===================================================================
> 
> but for some reason I get the following error at the end of the output:
> 
> ===================================================================
>         ----------------------------------------------------------------------
> COLVARS| COLVAR INPUT INDEX:        1
> COLVARS| TORSION       >>> ATOMS:                     1       2       3       4
>          ----------------------------------------------------------------------
> 
> CELL_TOP| Volume [angstrom^3]:                                         8000.000
> CELL_TOP| Vector a [angstrom    20.000     0.000     0.000    |a| =      20.000
> CELL_TOP| Vector b [angstrom     0.000    20.000     0.000    |b| =      20.000
> CELL_TOP| Vector c [angstrom     0.000     0.000    20.000    |c| =      20.000
> CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
> CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
> CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
>    |  Error in constraints setup!
>    |  A constraint has been defined for a molecule type
>    |   but the atoms specified in the constraint and the atoms defined for
>    |   the molecule DO NOT match!
>    |  This could be very probable due to a wrong connectivity, or an error
>    |   in the constraint specification in the input file.
>    |   Please check it carefully!
>    |  Error in constraints setup!
> GENERATE|  Preliminary Number of Bonds generated:                             0
> GENERATE|  Achieved consistency in connectivity generation.
> GENERATE|  Number of Bonds generated:                                         0
> GENERATE|  Preliminary Number of Bends generated:                             0
> GENERATE|  Number of Bends generated:                                         0
> GENERATE|  Number of UB generated:                                            0
> GENERATE|  Preliminary Number of Torsions generated:                          0
> GENERATE|  Number of Torsions generated:                                      0
> GENERATE|  Number of Impropers generated:                                     0
> GENERATE|  Number of 1-4 interactions generated:                              0
>    |  Error in constraints setup!
>    |  A constraint has been defined for a molecule type
>    |   but the atoms specified in the constraint and the atoms defined for
>    |   the molecule DO NOT match!
>    |  This could be very probable due to a wrong connectivity, or an error
>    |   in the constraint specification in the input file.
>    |   Please check it carefully!
> *
> *** 15:06:36 ERRORL2 in topology_constraint_util:setup_lcolv processor     ***
> ***   0  err=-300  condition FAILED at line 1201                           ***
> *
> 
> ===== Routine Calling Stack =====
> 
>            4 topology_constraint_pack
>            3 topology_control
>            2 quickstep_create_force_env
>            1 CP2K
> CP2K| condition FAILED at line 1201
> CP2K| Abnormal program termination, stopped by process number 0
> ===================================================================
> 
> 
> What I understand from this error message is that it compares the
> atoms in the torsion collective variable with the atoms in the
> topology, which then don't seem to match. Mind you that this is not a
> classical forcefield run, so I don't quite understand what is meant
> with a topology.
> In any case, there are more than 4 atoms in the system, so specifying
> atoms 1, 2, 3, 4 in the collective variable should be fine, I thought.
> Does anybody understand this error and knows how to fix it?
> 
> many thanks in advance,
> 
> Bernd Ensing
> 
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