error in qmmm simulation

[Sun Tao]

Never mind, I have figure it out. I need to 
set FORCE_EVAL/DFT/MGRID/COMMENSURATE to be true in order to use multigrid 
coupling for QM and MM.



在 2017年6月4日星期日 UTC-5下午5:29:27，Sun Tao写道：
>
> Dear experts:
>
> I am trying to set up a QMMM simulation with CP2K. I am using .pdb file 
> for coordinates and .psf file for connectivity, then the force field file 
> is in CHARMM format. I am encountering the following problem:
>
>   Translating the system in order to center the QM fragment in the QM box.
>
>
>  *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/                             CPASSERT failed                     
>      *
>  *    |                                                                   
>      *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                               
> pw/pw_spline_utils.F:1103 *
>
>  *******************************************************************************
>
> I am not sure what causes this, seems that something is happening in 
> MM/FORCEFIELD/SPLINE session. 
>
> Could you please take a look at the problem? I am attaching the input and 
> output files.
>
> Thanks very much.
>
>
>
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