<div dir="ltr"><div dir="ltr">Thanks Matthias!</div><div dir="ltr"><br></div><div>That seems to solve the problem, although I don't fully understand why the constraints on the collective variables are necessary.</div><div><br></div><div>Best,</div><div>Luis</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Mar 1, 2019 at 1:03 AM Krack Matthias (PSI) <<a href="mailto:matthia...@psi.ch">matthia...@psi.ch</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 lang="EN-US"> <div class="gmail-m_-7541510738837200297WordSection1"> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Hi Luis<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Possibly you are missing the following input block in the &MOTION section<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Consolas;color:rgb(31,73,125)"> &CONSTRAINT<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Consolas;color:rgb(31,73,125)"> &COLLECTIVE<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Consolas;color:rgb(31,73,125)"> COLVAR 1<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Consolas;color:rgb(31,73,125)"> INTERMOLECULAR<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Consolas;color:rgb(31,73,125)"> &END COLLECTIVE<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Consolas;color:rgb(31,73,125)"> &COLLECTIVE<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Consolas;color:rgb(31,73,125)"> COLVAR 2<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Consolas;color:rgb(31,73,125)"> INTERMOLECULAR<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Consolas;color:rgb(31,73,125)"> &END COLLECTIVE<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Consolas;color:rgb(31,73,125)"> &END CONSTRAINT<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Consolas;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">with no guarantee that this will fit your intention.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">HTH<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><b><span style="font-size:11pt;font-family:Calibri,sans-serif">From:</span></b><span style="font-size:11pt;font-family:Calibri,sans-serif"> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> <b>On Behalf Of </b><a href="mailto:lar...@lbl.gov" target="_blank">lar...@lbl.gov</a><br> <b>Sent:</b> Donnerstag, 28. Februar 2019 23:09<br> <b>To:</b> cp2k <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>><br> <b>Subject:</b> [CP2K:11349] CPASSERT error during CI-NEB calculation<u></u><u></u></span></p> <p class="MsoNormal"><u></u> <u></u></p> <div> <p class="MsoNormal">Hi,<u></u><u></u></p> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <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:<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <div> <p class="MsoNormal">*******************************************************************************<u></u><u></u></p> </div> <div> <p class="MsoNormal"> * ___ *<u></u><u></u></p> </div> <div> <p class="MsoNormal"> * / \ *<u></u><u></u></p> </div> <div> <p class="MsoNormal"> * [ABORT] *<u></u><u></u></p> </div> <div> <p class="MsoNormal"> * \___/ CPASSERT failed *<u></u><u></u></p> </div> <div> <p class="MsoNormal"> * | *<u></u><u></u></p> </div> <div> <p class="MsoNormal"> * O/| *<u></u><u></u></p> </div> <div> <p class="MsoNormal"> * /| | *<u></u><u></u></p> </div> <div> <p class="MsoNormal"> * / \ motion/neb_types.F:100 *<u></u><u></u></p> </div> <div> <p class="MsoNormal"> *******************************************************************************<u></u><u></u></p> </div> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <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" target="_blank">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.<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <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!<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Thanks,<u></u><u></u></p> </div> <div> <p class="MsoNormal">Luis<u></u><u></u></p> </div> </div> <p class="MsoNormal">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<u></u><u></u></p> </div> </div> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/tJkTYZC1jFE/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/tJkTYZC1jFE/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><span style="color:rgb(136,136,136);font-size:12.8px">Luis A. Ruiz Pestana, PhD</span><div style="color:rgb(136,136,136);font-size:12.8px">Postdoctoral Fellow</div><div style="color:rgb(136,136,136);font-size:12.8px">University of California, Berkeley</div><div style="color:rgb(136,136,136);font-size:12.8px">Lawrence Berkeley National Laboratory</div><div style="color:rgb(136,136,136);font-size:12.8px">Berkeley, CA 94720</div></div></div></div></div></div></div></div>