[CP2K:2140] ERROR: "The pointer atomic_kind_set is not associated" when using hybrid functionals

Teodoro Laino teodor... at gmail.com
Thu Jun 25 19:18:25 CEST 2009


Hi Peter,

the fix is in the CVS.  You need to update your cp2k src and recompile.
Best Regards,
Teo

Peter wrote:
> Dear developers,
>
> Addition of HF section to __ROOT__%FORCE_EVAL%DFT%XC causes
> calculations fail during SCF optimization setup. The following error
> message is printed out:
> --
>  *
>  *** ERROR in get_atomic_kind_set (MODULE atomic_kind_types)  ***
>  *
>
>
>  *** The pointer atomic_kind_set is not associated  ***
>
>
>  *** Program stopped at line number 1223 of MODULE atomic_kind_types
> ***
>
>  ===== Routine Calling Stack =====
>
>             4 hfx_create
>             3 quickstep_create_force_env
>             2 qmmm_create_force_env
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 0
> --
>
> Here is an archive with files, needed to reproduce the error:
> http://cp2k.googlegroups.com/web/error-get_atomic_kind_set.tar.bz2?gda=fdkI-VMAAACpntuAXoTVrJjJeGu128ft-pc6kk2Z4HLTvV-MR2XAUfdt4l8HOruov9Rh-k1-pbgOwP1b_UUyv4b9edkuakgLMrYifh3RmGHD4v9PaZfDexVi73jmlo822J6Z5KZsXFo
>
> Regards,
> Peter
> >
>   




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