[CP2K:10340] CPASSERT error with reftraj

[Rahul verma]

Dear Sir,

I did several checks on the number of atoms (per type) in the input where
the coordinates are given and the format of the classical trajectory.
I could not detect any inconsistency in the trajectory and input data file.
My system is quite small with only 48 water molecules or 144 atoms. I have
attached the data.xyz and initial frames of the trajectory with the mail.
The number of atoms and the order in which they are printed in trajectory
are consistent with the format of data.xyz. I would be glad to take your
suggestions.

Thanking You,
Rahul Verma
Amity University, Lucknow


On Thu, May 24, 2018 at 8:55 AM, <hut... at chem.uzh.ch> wrote:

> Hi
>
> 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.
>
> regards
>
> Juerg
> --------------------------------------------------------------
> 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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