<div dir="ltr"><div><div><div><div><div><div>Dear Sir,<br><br></div>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.<br></div><div>I could not detect any inconsistency in the trajectory and input data file. <br></div>My system is quite small with only 48 water molecules or 144 atoms. I have attached the <a href="http://data.xyz">data.xyz</a> and initial frames of the trajectory with the mail.<br></div>The number of atoms and the order in which they are printed in trajectory are consistent with the format of <a href="http://data.xyz">data.xyz</a>. I would be glad to take your suggestions.<br><br></div>Thanking You,<br></div>Rahul Verma<br></div>Amity University, Lucknow<br><div><div><div><div><div><div><br></div></div></div></div></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, May 24, 2018 at 8:55 AM,  <span dir="ltr"><<a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi<br>
<br>
this error is related to an inconsistency between the<br>
number of atoms (per type) stated in your input and coming<br>
from your reference trajectory.<br>
Please check your input and make it consistent with your<br>
previous simulation.<br>
<br>
regards<br>
<br>
Juerg<br>
------------------------------<wbr>------------------------------<wbr>--<br>
Juerg Hutter                         Phone : ++41 44 635 4491<br>
Institut für Chemie C                FAX   : ++41 44 635 6838<br>
Universität Zürich                   E-mail: <a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a><br>
Winterthurerstrasse 190<br>
CH-8057 Zürich, Switzerland<br>
------------------------------<wbr>------------------------------<wbr>---<br>
<br>
-----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: -----<br>
To: cp2k <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>><br>
From: Rahul verma <br>
Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br>
Date: 05/23/2018 02:25PM<br>
Subject: [CP2K:10340] CPASSERT error with reftraj<br>
<span class=""><br>
Dear Users,<br>
<br>
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 :<br>
<br>
<br>
<br>
******************************<wbr>******************************<wbr>*******************<br>
 *   ___                                                                       *<br>
 *  /   \                                                                      *<br>
 * [ABORT]                                                                     *<br>
 *  \___/                             CPASSERT failed                          *<br>
 *    |                                                                        *<br>
 *  O/|                                                                        *<br>
 * /| |                                                                        *<br>
 * / \                                                motion/integrator.F:1546 *<br>
 ******************************<wbr>******************************<wbr>*******************<br>
<br>
 ===== Routine Calling Stack =====<br>
<br>
            3 velocity_verlet<br>
            2 qs_mol_dyn_low<br>
         1 CP2K<br>
<br>
The input file is also attached with the mail. <br>
<br>
Thanking You,<br>
Rahul Verma,<br>
Amity University Lucknow <br>
<br>
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</span>[attachment "reftraj.inp" removed by Jürg Hutter/at/UZH]<br>
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