<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Peter,<div class=""><br class=""></div><div class="">Thank you for your response. It clarifies some points for me.</div><div class=""><br class=""></div><div class="">I have run another calculation for Mg2Si, which is a small system, on 12 cores (no MKL errors!). The job ran for 12 hours (CPU time limit I set) and made only 3 SCF cycles without converging. </div><div class=""><div class=""><br class=""></div><div class="">The .machines file I use looks like this:</div><div class=""><div class="">1:1071:12</div><div class="">lapw0: n1071 n1071</div><div class="">dstart: n1071 n1071</div><div class="">nlvdw: n1071 n1071</div><div class="">granularity:1</div><div class="">extrafine:1</div></div></div><div class=""><br class=""></div><div class="">I guess I am not optimising the number of cores w.r.t. the size of the problem (72 k-points, 14 HF bands, 12 occupied +2 unoccupied).</div><div class=""><br class=""></div><div class="">I changed the number of processors for 72, hoping for a 1 k-point/core parallelisation and commenting all the lines of .machines except granularity and extrafine. I got less than 1 cycle in 12 hours.</div><div class=""><br class=""></div><div class="">What should I do to run the HF part on k-points parallelisation only (no mpi)? This point that is not clear for me from the manual.</div><div class=""><br class=""></div><div class="">Thank you</div><div class="">Best regards</div><div class="">Pascal</div><div class=""><br class=""></div><div class=""><br class=""><div class="">
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<div><br class=""><blockquote type="cite" class=""><div class="">Le 12 août 2020 à 14:12, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" class="">pblaha@theochem.tuwien.ac.at</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><div class="">Your message is too big to be accepted.<br class=""><br class="">Anyway, the DGEMM messages seem to be a relict of the mkl you are using, and most likely is related to the use of too many mpi-cores for such a small matrix. At least when I continue your Mg2Si calculations (in k-parallel mode) the :DIS and :ENE are continuous, which means that the previous results are ok.<br class=""><br class="">Concerning hf, I don't know. Again, running this in sequential (k-point parallel) mode is no problems and converges quickly.<br class=""><br class="">I suggest that you change your setup to a k-parallel run for such small systems.<br class=""><br class="">Best regards<br class="">Peter Blaha<br class=""><br class="">---------------------------------------------------------------------<br class="">Subject:<br class="">Errors with DGEMM and hybrid calculations<br class="">From:<br class="">pboulet <<a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a>><br class="">Date:<br class="">8/11/20, 6:31 PM<br class="">To:<br class="">A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" class="">wien@zeus.theochem.tuwien.ac.at</a>><br class=""><br class="">Dear all,<br class=""><br class="">I have a strange problem with LAPACK. I get an error message with wrong parameters sent to DGEMM, but still wien2k (19.2) seems to converge the scf. Is that possible? What could be the "problem"?<br class=""><br class="">I have attached an archive containing the summary of the SCF + compilation options + SLURM output file. The error message is in the dayfile.<br class="">The same error shows up with Wien2k 18.1.<br class=""><br class=""><br class="">Actually this case is a test case for testing hybrid calculations as I have problems with my real case, which is found to be metallic with PBE. At least Mg2Si is a small band gap semiconductor.<br class=""><br class="">When I go ahead with the HSE06 functional and Mg2Si I get a different error: segmentation fault during the hf run. As Mg2Si is a small system I guess this is not a memory problem: the node is 128GB.<br class="">Note that the same problem occurs for my real case file, but the LAPACK problem does not occur.<br class=""><br class="">The second archive contains some files related to the hybrid calculation.<br class=""><br class="">Some hints would be welcome as I am completely lost in these (unrelated) errors!<br class=""><br class="">Thank you.<br class="">Best regards,<br class="">Pascal<br class=""><br class=""><br class="">Pascal Boulet<br class="">-- <br class=""><br class=""> P.Blaha<br class="">--------------------------------------------------------------------------<br class="">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br class="">Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br class=""><a href="mailto:blaha@theochem.tuwien.ac.at" class="">Email: blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" class="">http://www.wien2k.at</a><br class="">WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha" class="">http://www.imc.tuwien.ac.at/TC_Blaha</a><br class="">--------------------------------------------------------------------------<br class="">_______________________________________________<br class="">Wien mailing list<br class=""><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" class="">Wien@zeus.theochem.tuwien.ac.at</a><br class="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br class="">SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br class=""></div></div></blockquote></div><br class=""></div></div></body></html>