[CP2K-user] [CP2K:14272] Re: unknown subsection NONPERIODIC_SYS of section RESP

[Dorothea Golze]

To add: have a look here: https://www.cp2k.org/howto:resp

Am Mo., 23. Nov. 2020 um 17:39 Uhr schrieb Matt W <mattwa... at gmail.com>:

> 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 that tutorial is a little out of date.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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