Antwort: [CP2K:3340] ERROR in topology_generate_molecule

hut... at hut... at
Thu Jun 30 09:15:31 UTC 2011


so, have you used the REORDERING keyword as suggested in the 
error message?



Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at schrieb: -----
An: cp2k <cp... at>
Von: Papy 
Gesendet von: cp... at
Datum: 06/30/2011 11:11AM
Betreff: [CP2K:3340] ERROR in topology_generate_molecule


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 ***

 ===== 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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