Hello,<div><br></div><div>that tutorial is a little out of date. The NONPERIODIC_SYS section is deprecated  (removed from CP2K 3.0 onwards).</div><div><br></div><div>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.</div><div><br></div><div>Matt<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, November 23, 2020 at 11:48:02 AM UTC gog...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr"><div style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)">Dear All,</div><div style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)">                         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 </div><div style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)"><br></div><div style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)"><a href="https://www.cp2k.org/exercises:2014_uzh_molsim:h2o_ff" rel="noopener noreferrer nofollow" style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline;outline:0px" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/exercises:2014_uzh_molsim:h2o_ff&source=gmail&ust=1606223372482000&usg=AFQjCNF9Je2dD3SzCxMaMWtacwF_PVYh7Q">https://www.cp2k.org/exercises:2014_uzh_molsim:h2o_ff</a><br></div><br><div><div style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)">While executing the second part of this tutorial, I am encountering the following error</div><div style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)"><br></div><div style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)">Possible matches for unknown subsection<div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"> </div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"> NONPERIODIC_SYS</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"> </div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit">   keyword NDIIS in section %__ROOT__%MOTION%BAND%OPTIMIZE_BAND%DIIS score:  2</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit">   keyword NO_LS in section %__ROOT__%MOTION%BAND%OPTIMIZE_BAND%DIIS score:  2</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit">   keyword NDIIS in section %__ROOT__%FORCE_EVAL%DFT%SCF%OT score:  2</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit">   keyword NDIIS in section %__ROOT__%FORCE_EVAL%DFT%SCF%DIAGONALIZATION%OT score:  2</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit">   keyword NDIIS in section %__ROOT__%FORCE_EVAL%DFT%XAS%SCF%OT score:  2</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"><br></div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"> *******************************************************************************</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"> *   ___                                                                       *</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"> *  /   \                                                                      *</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"> * [ABORT]                                                                     *</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"> *  \___/           unknown subsection NONPERIODIC_SYS of section RESP         *</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"> *    |                                                                        *</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"> *  O/|                                                                        *</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"> * /| |                                                                        *</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"> * / \                                               input/input_parsing.F:200 *</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"> *******************************************************************************</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"><br></div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"><br></div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"> ===== Routine Calling Stack =====</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"><br></div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit">            5 section_vals_parse</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit">            4 section_vals_parse</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit">            3 section_vals_parse</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit">            2 section_vals_parse</div>            1 read_input<br></div><div style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)"><br></div><div style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)"><br></div><div style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)"><br></div><div style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)">I am attaching the input file and also the output file to this mail.</div><div style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)"><ol><li><a href="http://resp.in" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://resp.in&source=gmail&ust=1606223372482000&usg=AFQjCNHW6luR0PdVUCfQ3KdVaBvl5kjo4A">resp.in</a> and run-1H2O-RESP-RESTART.wfn are the input files.</li><li>job.4851.out is the file where the error message is printed.<br></li></ol><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit">Could you please help me out with this?</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit"><br></div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit">Sincerely</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit">Abhijit Gogoi</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit">Indian Institute of Technology Guwahati</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit">Assam, India</div><div style="margin:0px;padding:0px;border:0px;font:inherit;vertical-align:baseline;color:inherit">781039</div></div></div></div>
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