[CP2K-user] [CP2K:12200] CPASSERT failed

[Václav Havel]

Dear  Kazimieras
Please forgive me if I am asking very general stupid questions.
I am a newbie of cp2k. Could you tell me how to do with TOPOLOGY section? 
which file format should I add?  PDB , PSF or what others？

 Best regards
Vaclav
在2019年9月11日星期三 UTC+8 下午4:31:37<k.... at gmail.com> 写道：

> Input file specified atomic coordinates and topology section, which was 
> absent in my input file. That was a thing that caused the error. Sorry for 
> interrupting.
> Regards,
>  Kazimieras
>
>
> On Wed, Sep 11, 2019 at 11:15 AM kazimieras tamoliunas <
> k.... at gmail.com> wrote:
>
>> Hello,
>>   i'm trying to restart geometry optimisation after maximum number of 
>> optimisation steps was reached, without reaching threshold values. I'm 
>> trying to restart a calculation from *-1.restart.bak-3 input file, but i 
>> run into this CPASSERT problem: 
>>
>>
>>  *******************************************************************************
>>
>>  *   ___                                                                 
>>       *
>>
>>  *  /   \                                                                
>>       *
>>
>>  * [ABORT]                                                               
>>       *
>>
>>  *  \___/                             CPASSERT failed                    
>>       *
>>
>>  *    |                                                                  
>>       *
>>
>>  *  O/|                                                                  
>>       *
>>
>>  * /| |                                                                  
>>       *
>>
>>  * / \                                                       
>> atoms_input.F:121 *
>>
>>
>>  *******************************************************************************
>>
>>
>>
>>  ===== Routine Calling Stack =====
>>
>>
>>             5 read_atoms_input
>>
>>             4 coordinate_control_READ_COORDINATE
>>
>>             3 coordinate_control
>>
>>             2 topology_control
>>
>>             1 CP2K
>>
>>
>>  I'm asking because there is no apparent reason for this behaviour. If i 
>> start the calculation from my own input file, everything goes well. Maybe 
>> someone has a clue of why is this happening?
>>
>>
>> Regards,
>>
>>  Kazimieras Tamoliūnas
>>
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>> .
>>
>
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