Antwort: [CP2K:3340] ERROR in topology_generate_molecule

[Papy]

Yes but this keyword doesn't exist :(

On Jun 30, 11:15 am, hut... at pci.uzh.ch wrote:
> Hi
>
> so, have you used the REORDERING keyword as suggested in the
> error message?
>
> regards
>
> Juerg
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich               E-mail:  hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com schrieb: -----
> An: cp2k <cp... at googlegroups.com>
> Von: Papy
> Gesendet von: cp... at googlegroups.com
> Datum: 06/30/2011 11:11AM
> Betreff: [CP2K:3340] ERROR in topology_generate_molecule
>
> Hello,
>
> I am a neophyte in CP2K simulation. When a lauch the simulation I have
> this error :
>
> *******************************************
>  *** ERROR in topology_generate_molecule ***
>  *******************************************
>
>  *** CP2K requires molecules to be contiguous and we have detected a
> non   ***
>  *** contiguous one!! In particular a molecule defined from index
> (     1) ***
>  *** to (  8881) contains other molecules, not connected! Too late at
> this ***
>  *** stage everything should be already ordered! If you have not
> yet       ***
>  *** employed the REORDERING keyword, please do so.It may help to fix
> this ***
>  ***
> issue.
> ***
>
>  ===== Routine Calling Stack =====
>
>             7 topology_generate_molecule
>             6 connectivity_control
>             5 topology_control
>             4 fist_init
>             3 fist_create_force_env
>             2 qmmm_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 0
> ERROR: 0031-250  task 0: Terminated
>
> Thank you
>
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