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

Sun Tao taosun... at gmail.com
Fri Dec 2 19:55:21 CET 2016


Hi Juerg:

I tried Nose-Hoover thermostat with fixed_atom constrain, the simulation 
could start to run. Thanks ~

Tao


在 2016年12月2日星期五 UTC-6上午2:36:18,jgh写道:
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Sun Tao 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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] 
>
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