<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="">Hi Fabien,<div class=""><br class=""></div><div class="">Mg2Si is a small structure with 2 irreducible positions in the IBZ. Here is the struct file:</div><div class=""><div class="">Mg2Si cubic 225 Fm-3m</div><div class="">F LATTICE,NONEQUIV.ATOMS 2 225 Fm-3m</div><div class="">MODE OF CALC=RELA unit=bohr</div><div class=""> 11.999761 11.999761 11.999761 90.000000 90.000000 90.000000</div><div class="">ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000</div><div class=""> MULT= 1 ISPLIT= 2</div><div class="">Si NPT= 781 R0=.000050000 RMT= 2.39 Z: 14.00000</div><div class="">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class=""> 0.0000000 1.0000000 0.0000000</div><div class=""> 0.0000000 0.0000000 1.0000000</div><div class="">ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000</div><div class=""> MULT= 2 ISPLIT= 2</div><div class=""> 2: X=0.25000000 Y=0.25000000 Z=0.75000000</div><div class="">Mg NPT= 781 R0=.000050000 RMT= 2.50000 Z: 12.00000</div><div class="">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div class=""> 0.0000000 1.0000000 0.0000000</div><div class=""> 0.0000000 0.0000000 1.0000000</div><div class=""> 48 NUMBER OF SYMMETRY OPERATIONS</div><div class=""><br class=""></div><div class="">The number of k-points is 72 (12x12x12), RmtKmax is 7, GMAX=12 (for test purpose, usually I set it to 24).</div><div class=""><br class=""></div><div class="">Best,</div><div class="">Pascal</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">
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<div><br class=""><blockquote type="cite" class=""><div class="">Le 15 août 2020 à 11:40, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" class="">fabien.tran@tuwien.ac.at</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><div class="">Hi,<br class=""><br class="">For calculations on small cells with many k-points it is more preferable (for speediness) to use k-point paralllelization instead of MPI parallelization. And, as mentioned by PB, MPI applied to small matrices may not work.<br class=""><br class="">Of course, if the number of cores that you have at disposal is larger (twice for instance) than the number of k-points in the IBZ, then you can combine the k-point and MPI parallelizations (two cores for each k-point).<br class=""><br class="">An example of .machines file for k-point parallelization is (supposing that you have 6 k-points in the IBZ and want to use one machine having 6 cores):<br class=""><br class="">lapw0: n1071 n1071 n1071 n1071 n1071 n1071<br class="">dstart: n1071 n1071 n1071 n1071 n1071 n1071<br class="">nlvdw: n1071 n1071 n1071 n1071 n1071 n1071<br class="">1:1071<br class="">1:1071<br class="">1:1071<br class="">1:1071<br class="">1:1071<br class="">1:1071<br class="">granularity:1<br class="">extrafine:1 <br class=""><br class="">The six lines "1:1071" mean that lapw1, lapw2 and hf are k-point (no MPI) parallelized (one line fore each core). lapw0, dstart and nlvdw are MPI parallelized. In this example, the omp parallelization is ignored by supposing that OMP_NUM_THREADS is set to 1.<br class=""><br class="">Besides, I find your computational time with HF as very large. What is the number of atoms in the cell, the number of k-points (plz, specify th n1xn2nx3 k-mesh), RKmax, etc.?<br class=""><br class="">Best,<br class="">FT<br class=""><br class="">From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" class="">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of pboulet <<a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a>><br class="">Sent: Saturday, August 15, 2020 10:35 AM<br class="">To: A Mailing list for WIEN2k users<br class="">Subject: Re: [Wien] Wien post from <a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a> (Errors with DGEMM and hybrid calculations)<br class=""> <br class="">Dear Peter,<br class=""><br class="">Thank you for your response. It clarifies some points for me.<br class=""><br 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. <br class=""><br class="">The .machines file I use looks like this:<br class=""><br class="">1:1071:12<br class="">lapw0: n1071 n1071<br class="">dstart: n1071 n1071<br class="">nlvdw: n1071 n1071<br class="">granularity:1<br class="">extrafine:1 <br class=""><br 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).<br class=""><br 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.<br class=""><br 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.<br class=""><br class="">Thank you<br class="">Best regards<br class="">Pascal<br class=""><br class="">Pascal Boulet<br class="">—<br class="">Professor in computational materials - DEPARTMENT OF CHEMISTRY<br class=""><br class="">University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE<br class="">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">Email : pascal.boulet@univ-amu.fr</a><br class=""><br class="">Le 12 août 2020 à 14:12, Peter Blaha <pblaha@theochem.tuwien.ac.at> a écrit :<br class=""><br 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 <pascal.boulet@univ-amu.fr><br class="">Date:<br class="">8/11/20, 6:31 PM<br class="">To:<br class="">A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><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="">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="">Email: blaha@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at<br class="">WWW: http://www.imc.tuwien.ac.at/TC_Blaha<br class="">--------------------------------------------------------------------------<br class="">_______________________________________________<br class="">Wien mailing list<br class="">Wien@zeus.theochem.tuwien.ac.at<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="">_______________________________________________<br class="">Wien mailing list<br class="">Wien@zeus.theochem.tuwien.ac.at<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></body></html>