<div dir="ltr"><div>I have the same problem, i was change to Nose thermostat but still does not working, you can tell me how you fixed it or show me your input file<br></div><div><br></div><div>i would appreciate it so much</div><div><br></div><div>Thank you<br></div><br><div>Christian Rodriguez<br></div><div><br></div><div><br></div><br>El viernes, 2 de diciembre de 2016, 12:55:22 (UTC-6), Sun Tao  escribió:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Juerg:<div><br></div><div>I tried Nose-Hoover thermostat with fixed_atom constrain, the simulation could start to run. Thanks ~<br><br>Tao</div><div><br></div><div><br>在 2016年12月2日星期五 UTC-6上午2:36:18，jgh写道：<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi
<br>
<br>I'm not an expert in this part of the code, but it looks like
<br>if the GLE thermostat requires REGION MASSIVE. However, it
<br>might be that MASSIVE is not compatible with fixed atoms.
<br>
<br>regards
<br>
<br>Juerg
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter                        <wbr> Phone : ++41 44 635 4491
<br>Institut für Chemie C                FAX   : ++41 44 635 6838
<br>Universität Zürich                   E-<wbr>mail: <a rel="nofollow">h...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
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<br>
<br>-----<a rel="nofollow">c...@googlegroups.com</a> wrote: -----To: cp2k <<a rel="nofollow">c...@googlegroups.com</a>>
<br>From: Sun Tao 
<br>Sent by: <a rel="nofollow">c...@googlegroups.com</a>
<br>Date: 11/30/2016 09:46PM
<br>Subject: [CP2K:8452] CPASSERT failed with Thermostat module in a system with fixed atoms
<br>
<br>Dear All:
<br>I am running an AIMD simulation with CP2K for a system of water molecules inside carbon nanotube (CNT). All the CNT atoms are fixed with CONSTRAINT/FIXED_ATOMS module. Then I added GLE Thermostat to the movable atoms with THERMOSTAT/DEFINE_REGION module. The corresponding parts of the input file are as the following.
<br> &CONSTRAINT  &FIXED_ATOMS   COMPONENTS_TO_FIX XYZ   LIST 841..1008  &END FIXED_ATOMS &END CONSTRAINT
<br>   &THERMOSTAT     REGION DEFINED     &DEFINE_REGION       LIST 1..840     &END DEFINE_REGION     TYPE GLE     ...     ...    &END THERMOSTAT
<br>The whole set of input files are attached.
<br>I got the following error: 
<br>******************************<wbr>******************************<wbr>******************* *   ___                                                                       * *  /   \                                                                      * * [ABORT]                                                                     * *  \___/                             CPASSERT failed                          * *    |                                                                        * *  O/|                                                                        * * /| |                                                                        * * / \                                motion/thermostat/thermostat_<wbr>types.F:282 * ****************************<wbr>******************************<wbr>*********************
<br>
<br> ===== Routine Calling Stack =====
<br>            2 qs_mol_dyn_low            1 CP2K
<br>
<br>When I remove the FIXED_ATOMS constraint, seems the simulation could run. Could you please help me with the setup of the Thermostat part with fixed atom system? Thanks in advance ~
<br>Tao
<br>
<br>
<br>
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<br>
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