<div dir="ltr">To add: have a look here: <a href="https://www.cp2k.org/howto:resp">https://www.cp2k.org/howto:resp</a></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Mo., 23. Nov. 2020 um 17:39 Uhr schrieb Matt W <<a href="mailto:mattwa...@gmail.com">mattwa...@gmail.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">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that tutorial is a little out of date.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 <a href="mailto:gog...@gmail.com" target="_blank">gog...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div style="margin:0px;padding:0px;border:0px none;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 none;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 none;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 none;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 none;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline;outline:currentcolor none 0px" target="_blank">https://www.cp2k.org/exercises:2014_uzh_molsim:h2o_ff</a><br></div><br><div><div style="margin:0px;padding:0px;border:0px none;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 none;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 none;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 none;font:inherit;vertical-align:baseline;color:inherit"> </div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"> NONPERIODIC_SYS</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"> </div><div style="margin:0px;padding:0px;border:0px none;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 none;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 none;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 none;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 none;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 none;font:inherit;vertical-align:baseline;color:inherit"><br></div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"> *******************************************************************************</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"> * ___ *</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"> * / \ *</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"> * [ABORT] *</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"> * \___/ unknown subsection NONPERIODIC_SYS of section RESP *</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"> * | *</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"> * O/| *</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"> * /| | *</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"> * / \ input/input_parsing.F:200 *</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"> *******************************************************************************</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"><br></div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"><br></div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"> ===== Routine Calling Stack =====</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"><br></div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"> 5 section_vals_parse</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"> 4 section_vals_parse</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"> 3 section_vals_parse</div><div style="margin:0px;padding:0px;border:0px none;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 none;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 none;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 none;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 none;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 none;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" rel="nofollow" target="_blank">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 none;font:inherit;vertical-align:baseline;color:inherit">Could you please help me out with this?</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit"><br></div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit">Sincerely</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit">Abhijit Gogoi</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit">Indian Institute of Technology Guwahati</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit">Assam, India</div><div style="margin:0px;padding:0px;border:0px none;font:inherit;vertical-align:baseline;color:inherit">781039</div></div></div></div>
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