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

[choo... at gmail.com]

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

i would appreciate it so much

Thank you

Christian Rodriguez



El viernes, 2 de diciembre de 2016, 12:55:22 (UTC-6), Sun Tao escribió:
>
> 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: h... at chem.uzh.ch 
>> Winterthurerstrasse 190 
>> CH-8057 Zürich, Switzerland 
>> --------------------------------------------------------------- 
>>
>> -----c... at googlegroups.com wrote: -----To: cp2k <c... at googlegroups.com> 
>>
>> From: Sun Tao 
>> Sent by: c... 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] 
>>
>
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