[CP2K-user] [CP2K:17476] Re: Set the QM cell in QMMM

Yuqi wang hdyuqi514 at gmail.com
Sat Aug 13 14:42:10 UTC 2022

Thanks a lot for your suggestion. 

But I encountered the problem of “CPASSERT failed ” while running CP2K.  
I tried  so many times, but none of them solved the problem.I don't know 
what caused this error.
 *   ___                                                                   
 *  /   \                                                                   
 * [ABORT]                                                                 
 *  \___/                             CPASSERT failed                       
 *    |                                                                     
 *  O/|                                                                     
 * /| |                                                                     
 * / \                                               
pw/pw_spline_utils.F:1086 *
Also I didn't understand what does “pw/pw_spline_utils.F:1086”  mean. Is it 
helpful to solve the problem?

Looking forward to your suggestions

在2022年8月9日星期二 UTC+8 23:29:11<Marcella Iannuzzi> 写道:

> Dear Wang,
> The simulation box does not have a position in space, it is only a 
> definition of a volume 
> In QMMM if the QM box is not the same as the MM box, then the QM 
> coordinates need to be centred in the QM box, which then will be the volume 
> around these coordinates. 
>  This volume needs to be large enough, depending on the type of QM/MM and 
> QM/QM electrostatic interaction of choice, i.e., periodic, not periodic, 
> type of coupling.
> Refer to the following paper https://doi.org/10.1021/ct6001169
> Regards
> Marcella
> On Tuesday, August 9, 2022 at 4:55:01 PM UTC+2 hdyu... at gmail.com wrote:
>> Dear all,
>> I try to combine QMMM and metadynamic in my research. But I encountered 
>> some difficulties.
>> In my research ,I want to explore the stable positions of hydrogen atom 
>> in silica. In order to speed up the metadynamic calculation, I try to add 
>> the QM cell in the system. The whole system is &SUBSYS/&CELL ABC 15 15 15. 
>> I  want to set a 5×5×5 cell in the middle of the whole syetem (the green 
>> cube).
>> However, I don't know how to set the &FORCE_EVAL/&QMMM/CELL.[image: 
>> 捕获.JPG]
>> In the description of the manual, ABC are based on Cartesian. In this 
>> case, the green 
>>  cube cannot be defined.  The size of the whole system(MM) is based on 
>> the origin, but the green cube(QM) seems to need to be translated. 
>> I wonder how to discribe the QS cell position when the cell is inside of 
>> the MM cell.Or is there any other way to achieve.
>> *Thanks in advance*
>> Sinerely 
>> Wang

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