unknown subsection NONPERIODIC_SYS of section RESP

[Abhijit Gogoi]

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

[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that tutorial is a little out of date.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

[Dorothea Golze]

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

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[Abhijit Gogoi]

Dear Matt and Dorothea

Now I am able to run the job properly. Thanks a lot for your helping hand. Really appreciate it.

Sincerely

Abhijit

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