[CP2K-user] unknown subsection NONPERIODIC_SYS of section RESP

[Matt W]

Hello,

that tutorial is a little out of date. The NONPERIODIC_SYS section is 
deprecated  (removed from CP2K 3.0 onwards).

I think that the section SPHERE_SAMPLING replaces / builds on it for later 
versions of CP2K. So try renaming the NONPERIODIC_SYS section 
SPHERE_SAMPLING and see if that works. Some other keywords in the section 
may also need to be adjusted.

Matt

On Monday, November 23, 2020 at 11:48:02 AM UTC gog... at gmail.com wrote:

> Dear All,
>                          I am a very beginner of the CP2K software. I am 
> trying to learn it step by step starting from the tutorial provided in the 
> following link 
>
> https://www.cp2k.org/exercises:2014_uzh_molsim:h2o_ff
>
> While executing the second part of this tutorial, I am encountering the 
> following error
>
> Possible matches for unknown subsection
>  
>  NONPERIODIC_SYS
>  
>    keyword NDIIS in section %__ROOT__%MOTION%BAND%OPTIMIZE_BAND%DIIS 
> score:  2
>    keyword NO_LS in section %__ROOT__%MOTION%BAND%OPTIMIZE_BAND%DIIS 
> score:  2
>    keyword NDIIS in section %__ROOT__%FORCE_EVAL%DFT%SCF%OT score:  2
>    keyword NDIIS in section 
> %__ROOT__%FORCE_EVAL%DFT%SCF%DIAGONALIZATION%OT score:  2
>    keyword NDIIS in section %__ROOT__%FORCE_EVAL%DFT%XAS%SCF%OT score:  2
>
>
>  *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/           unknown subsection NONPERIODIC_SYS of section RESP     
>     *
>  *    |                                                                   
>      *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                               
> input/input_parsing.F:200 *
>
>  *******************************************************************************
>
>
>  ===== Routine Calling Stack =====
>
>             5 section_vals_parse
>             4 section_vals_parse
>             3 section_vals_parse
>             2 section_vals_parse
>             1 read_input
>
>
>
> I am attaching the input file and also the output file to this mail.
>
>    1. resp.in and run-1H2O-RESP-RESTART.wfn are the input files.
>    2. job.4851.out is the file where the error message is printed.
>    
> Could you please help me out with this?
>
> Sincerely
> Abhijit Gogoi
> Indian Institute of Technology Guwahati
> Assam, India
> 781039
>
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