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<p>Since hybrids are expensive, you should do the SCF calculation with let's say a 6x6x6 k-mesh (from experience such mesh should be enough for converged electron density), and then do just one iteration on a denser k-mesh if needed (e.g., for DOS or<span class="st">
transport properties). To do this one iteration with hybrids, you have to use the options "-newklist -i 1" (see user's guide).</span><br>
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<p>Concerning case.inhf, you should check the convergence of the results with nband in particular.<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of pboulet <pascal.boulet@univ-amu.fr><br>
<b>Sent:</b> Saturday, August 15, 2020 2:22 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Wien post from pascal.boulet@univ-amu.fr (Errors with DGEMM and hybrid calculations)</font>
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<div>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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<span class="" style="font-size:16pt; font-family:Mistral">Pascal Boulet</span></div>
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<font class="" face="Lucida Handwriting"><span class="" style="font-size:21px">—</span></font></div>
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<font class="" face="verdana"><span class="" style="font-size:12px; line-height:22px">Email : </span></font><font class="" face="verdana" color="#22bbea"><span class="" style="font-size:12px; line-height:20px"><a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a></span></font></div>
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<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>
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<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="">
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