[CP2K:10340] CPASSERT error with reftraj

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu May 24 07:55:29 UTC 2018


this error is related to an inconsistency between the
number of atoms (per type) stated in your input and coming
from your reference trajectory.
Please check your input and make it consistent with your
previous simulation.


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp2k <cp... at googlegroups.com>
From: Rahul verma 
Sent by: cp... at googlegroups.com
Date: 05/23/2018 02:25PM
Subject: [CP2K:10340] CPASSERT error with reftraj

Dear Users,

I am trying  to use REFTRAJ on a simulated trajectory of water  obtained from classical simulation. I want to get the wannier centers for my classically simulated system. When I tried running the input file using CP2K I am getting the error :

 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                motion/integrator.F:1546 *

 ===== Routine Calling Stack =====

            3 velocity_verlet
            2 qs_mol_dyn_low
         1 CP2K

The input file is also attached with the mail. 

Thanking You,
Rahul Verma,
Amity University Lucknow 
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[attachment "reftraj.inp" removed by Jürg Hutter/at/UZH]

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