[CP2K:5594] error in running qmmm md

Teodoro Laino teodor... at gmail.com
Thu Aug 14 10:48:25 CEST 2014


in the indexing of your atoms (probably you have inconsistent indexes for QM and MM atoms).

On 14 Aug 2014, at 06:23, sant... at iiserb.ac.in wrote:

> Hi,
>   when i run qmmm MD , i come up with the error 
> 
> 
>  ************************************************************************
>  *** 09:44:18 ERRORL2 in qmmm_init:setup_qmmm_vars_qm processor 0  :: ***
>  *** err=-300 condition FAILED at line 655                            ***
>  ************************************************************************
> 
> 
>  ===== Routine Calling Stack =====
> 
>             2 qmmm_create_force_env_low
>             1 CP2K
> 
> 
> 
> Can anybody tell me where I have to pay attention ?
> 
> Thank you
> 
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