<div dir="ltr"><div>Hi,</div><div><br></div><div>My bad. I made some changes to the CDFT input structure between CP2K version 5.1 and 6.1 and I forgot to update the tutorial. You probably have different versions locally and on your cluster. All CDFT related stuff from the OUTER_SCF section was moved to a <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS/CDFT/OUTER_SCF/CDFT_OPT.html">CDFT_OPT subsection</a>. If move the relevant keywords in the file becke_qs.inc, the calculation should run without issue.<br></div><div><br></div><div>I'll update the tutorial on Monday and upload new files for CP2K 6.1. <br></div><div><br></div><div><br></div><div>BR,</div><div><br></div><div>Nico<br></div><br>perjantai 20. heinäkuuta 2018 18.24.22 UTC+3 Brian Day kirjoitti:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi all,<div><br></div><div>I am trying to run the following CDFT tutorial (<a href="https://www.cp2k.org/howto:cdft" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fhowto%3Acdft\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHcqenU2A7g8h-hpnRTo2Q8aGqQqQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fhowto%3Acdft\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHcqenU2A7g8h-hpnRTo2Q8aGqQqQ';return true;">https://www.cp2k.org/howto:<wbr>cdft</a>) for water dimers on my university's cluster and am getting an error I do not understand. For clarity, the issue is not with submitting the file, but with CP2K itself. I have also successfully completed the tutorial locally, which is another reason I am confused by the error.</div><div><br></div><div>My process for running this on the cluster was as follows:</div><div> -Duplicate the energy.bash script and modify it to generate a series of input files (one for each cp2k run)</div><div> -Modify the slurm file to submit each input file individually (i.e. Rather than running them with a single bash script as when running locally, I wanted to run each input with its own submission to the cluster)</div><div><br></div><div>I have attached the relevant files.</div><div><br></div><div>I am able to run the first calculation (energy_run_standard.inp) successfully, but when I try to run the second one (energy_run_cte_noadj.inp) I get the following error:</div><div><br></div><div>
<p><span><span> </span>Possible matches for unknown keyword</span></p><p><span></span><br></p><p><span><span> </span>MAX_LS</span></p><p><span></span><br></p><p><span><span> </span>keyword MAX_LS in section %__ROOT__%FORCE_EVAL%DFT%SCF%<wbr>OUTER_SCF%CDFT_OPT score:<span> </span>44</span></p><p><span><span> </span>keyword MAX_LS in section %__ROOT__%FORCE_EVAL%DFT%QS%<wbr>CDFT%OUTER_SCF%CDFT_OPT score:<span> </span>44</span></p><p><span><span> </span>keyword MAX_LS in section %__ROOT__%FORCE_EVAL%DFT%XAS%<wbr>SCF%OUTER_SCF%CDFT_OPT score:<span> </span>44</span></p><p><span><span> </span>keyword MAX_SCF in section %__ROOT__%FORCE_EVAL%DFT%SCF%<wbr>OUTER_SCF score:<span> </span>13</span></p><p><span><span> </span>keyword MAX_SCF in section %__ROOT__%FORCE_EVAL%DFT%QS%<wbr>CDFT%OUTER_SCF score:<span> </span>13</span></p><p><span></span><br></p><p><span><span> </span>*****************************<wbr>******************************<wbr>********************</span></p><p><span><span> </span>* <span> </span>___ <span> </span>*</span></p><p><span><span> </span>*<span> </span>/ <span> </span>\<span> </span>*</span></p><p><span><span> </span>* [ABORT] <span> </span>*</span></p><p><span><span> </span>*<span> </span>\___/<span> </span>found an unknown keyword MAX_LS in section OUTER_SCF<span> </span>*</span></p><p><span><span> </span>*<span> </span>|<span> </span>*</span></p><p><span><span> </span>*<span> </span>O/|<span> </span>*</span></p><p><span><span> </span>* /| |<span> </span>*</span></p><p><span><span> </span>* / \ <span> </span>input/input_parsing.F:246 *</span></p><p><span><span> </span>*****************************<wbr>******************************<wbr>********************</span></p><p><span></span><br></p><p><span></span><br></p><p><span><span> </span>===== Routine Calling Stack =====</span></p><p><span></span><br></p><p><span><span> </span>7 section_vals_parse</span></p><p><span><span> </span>6 section_vals_parse</span></p><p><span><span> </span>5 section_vals_parse</span></p><p><span><span> </span>4 section_vals_parse</span></p><p><span><span> </span>3 section_vals_parse</span></p><p><span><span> </span>2 section_vals_parse</span></p><p><span><span> </span>1 read_input</span></p><p>
</p><p><span>application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0</span></p></div><div><br></div><div>I checked my input files, and MAX_LS is never called in either of those sections.</div><div><br></div><div>Any help in understanding this would be greatly appreciated!</div><div><br></div><div>Regards,</div><div> Brian</div></div></blockquote></div>