<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="EN-US" link="blue" vlink="purple"> <div class="WordSection1"> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Does it stop also with “PRINT_LEVEL medium”?<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"> <div> <div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com> <b>Im Auftrag von </b>Hayden Brandt<br> <b>Gesendet:</b> Dienstag, 9. Februar 2021 14:51<br> <b>An:</b> cp2k <...@googlegroups.com><br> <b>Betreff:</b> [CP2K:14733] Re: Calculations stopping after initial scf guess<o:p></o:p></span></p> </div> </div> <p class="MsoNormal"><o:p> </o:p></p> <p class="MsoNormal" style="margin-bottom:12.0pt">The input for the calculation is included below. Unfortunately I don't think I can post the full output because the file is too large. I doubt that this problem is a result of the system size, as the calculation involves just 88 atoms. I am running it on 256 cores, and the same calculation has finished in 63 minutes on a different cluster with the same number of cores. Thank you for your help.<o:p></o:p></p> <div> <div> <p class="MsoNormal">On Tuesday, February 9, 2021 at 8:42:19 AM UTC-5 <a href="mailto:ry...@gmail.com"> ry...@gmail.com</a> wrote:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal">Dear user,<o:p></o:p></p> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">it may well be, that your calculation is too slow. Perhaps, it's a very large system on the small computer. In any case, it's difficult to judge without a relevant input.<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Yours,<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-bottom:12.0pt">Vladimir<o:p></o:p></p> </div> <div> <div> <p class="MsoNormal">вторник, 9 февраля 2021 г. в 13:38:21 UTC+1, <span class="MsoHyperlink"> br...@clarkson.edu</span>: <o:p></o:p></p> </div> </div> <div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal">We are running CP2K 7.1 in parallel with an Intel installation. This is a new installation, and every calculation that we try stops before the doing any scf iterations. The last lines printed to the output file are:<o:p></o:p></p> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <div> <p class="MsoNormal"> ----------------------------------- OT ---------------------------------------<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Minimizer : CG : conjugate gradient<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Preconditioner : FULL_KINETIC : inversion of T + eS<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Precond_solver : DEFAULT<o:p></o:p></p> </div> <div> <p class="MsoNormal"> Line search : 2PNT : 2 energies, one gradient<o:p></o:p></p> </div> <div> <p class="MsoNormal"> stepsize : 0.05000000 energy_gap : 0.00100000<o:p></o:p></p> </div> <div> <p class="MsoNormal"> eps_taylor : 0.10000E-15 max_taylor : 4<o:p></o:p></p> </div> <div> <p class="MsoNormal"> ----------------------------------- OT ---------------------------------------<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"> Step Update method Time Convergence Total energy Change<o:p></o:p></p> </div> <div> <p class="MsoNormal"> ------------------------------------------------------------------------------<o:p></o:p></p> </div> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">And then no SCF iterations are done, or at least they are not printed to the output file. SLURM does not report any errors and the job does not end even after it has stopped updating the output file. There isn't much more information available when I try running in debug mode. Is it possible that this is related to a bug in version 7.1?<o:p></o:p></p> </div> </blockquote> </div> </blockquote> </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+unsu...@googlegroups.com">cp2k+unsu...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/c9a08f54-adc5-46fa-ae78-216c35f80aabn%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/c9a08f54-adc5-46fa-ae78-216c35f80aabn%40googlegroups.com</a>.<o:p></o:p></p> </div> </div> </body> </html>