[CP2K-user] [CP2K:14276] Re: unknown subsection NONPERIODIC_SYS of section RESP

[Abhijit Gogoi]

Dear Matt and DorotheaNow I am able to run the job properly. Thanks a lot
for your helping hand. Really appreciate it.

Sincerely
Abhijit

On Tue, Nov 24, 2020 at 9:45 AM 'Dorothea Golze' via cp2k <
cp... at googlegroups.com> wrote:

> 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 that tutorial is a little out of date.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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