[CP2K:8452] CPASSERT failed with Thermostat module in a system with fixed atoms

[hut... at chem.uzh.ch]

Hi

I'm not an expert in this part of the code, but it looks like
if the GLE thermostat requires REGION MASSIVE. However, it
might be that MASSIVE is not compatible with fixed atoms.

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: Sun Tao 
Sent by: cp... at googlegroups.com
Date: 11/30/2016 09:46PM
Subject: [CP2K:8452] CPASSERT failed with Thermostat module in a system with fixed atoms

Dear All:
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.
 &CONSTRAINT  &FIXED_ATOMS   COMPONENTS_TO_FIX XYZ   LIST 841..1008  &END FIXED_ATOMS &END CONSTRAINT
   &THERMOSTAT     REGION DEFINED     &DEFINE_REGION       LIST 1..840     &END DEFINE_REGION     TYPE GLE     ...     ...    &END THERMOSTAT
The whole set of input files are attached.
I got the following error: 
******************************************************************************* *   ___                                                                       * *  /   \                                                                      * * [ABORT]                                                                     * *  \___/                             CPASSERT failed                          * *    |                                                                        * *  O/|                                                                        * * /| |                                                                        * * / \                                motion/thermostat/thermostat_types.F:282 * *******************************************************************************

 ===== Routine Calling Stack =====
            2 qs_mol_dyn_low            1 CP2K

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 ~
Tao



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[attachment "cnt_water.cp2k.inp" removed by Jürg Hutter/at/UZH]
[attachment "cnt_water.xyz" removed by Jürg Hutter/at/UZH]
[attachment "dftd3.dat" removed by Jürg Hutter/at/UZH]
[attachment "GTH_POTENTIALS" removed by Jürg Hutter/at/UZH]
[attachment "HFX_BASIS" removed by Jürg Hutter/at/UZH]
[attachment "test.out" removed by Jürg Hutter/at/UZH]