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<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Luis<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Possibly you are missing the following input block in the &MOTION section<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:Consolas;color:#1F497D"> &CONSTRAINT<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:Consolas;color:#1F497D"> &COLLECTIVE<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:Consolas;color:#1F497D"> COLVAR 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:Consolas;color:#1F497D"> INTERMOLECULAR<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:Consolas;color:#1F497D"> &END COLLECTIVE<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:Consolas;color:#1F497D"> &COLLECTIVE<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:Consolas;color:#1F497D"> COLVAR 2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:Consolas;color:#1F497D"> INTERMOLECULAR<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:Consolas;color:#1F497D"> &END COLLECTIVE<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:Consolas;color:#1F497D"> &END CONSTRAINT<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:Consolas;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">with no guarantee that this will fit your intention.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>lar...@lbl.gov<br>
<b>Sent:</b> Donnerstag, 28. Februar 2019 23:09<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:11349] CPASSERT error during CI-NEB calculation<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Hi,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I am trying to run a CI-NEB simulation on a simple Diels-Alder reaction. I have no problem running it when I don't use any collective variables. However, when I try to use CVs, and consequently set POT_TYPE ME (instead of FULL), I get the
following error:<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">*******************************************************************************<o:p></o:p></p>
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<p class="MsoNormal"> * ___ *<o:p></o:p></p>
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<p class="MsoNormal"> * / \ *<o:p></o:p></p>
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<p class="MsoNormal"> * [ABORT] *<o:p></o:p></p>
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<p class="MsoNormal"> * \___/ CPASSERT failed *<o:p></o:p></p>
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<p class="MsoNormal"> * | *<o:p></o:p></p>
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<p class="MsoNormal"> * O/| *<o:p></o:p></p>
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<p class="MsoNormal"> * /| | *<o:p></o:p></p>
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<p class="MsoNormal"> * / \ motion/neb_types.F:100 *<o:p></o:p></p>
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<p class="MsoNormal"> *******************************************************************************<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I tried a decreasing the tolerances, and other things as indicated here (<a href="https://www.cp2k.org/faq:cholesky_decomp_failed">https://www.cp2k.org/faq:cholesky_decomp_failed</a>) but nothing seems to work. I noticed that my error comes
from motion/neb_types.F:100 and not fm/cp_fm_cholesky.F:94, so I don't know if the same applies.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">There may be something I am doing wrong (or not doing) regarding the CVs, given that the same exact same settings (basis sets, systems, tolerances, etc.) work fine when I don't use CVs. I have attached here the files. Any help would be
greatly appreciated!<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thanks,<o:p></o:p></p>
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<p class="MsoNormal">Luis<o:p></o:p></p>
</div>
</div>
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