[Wien] Wien post from pascal.boulet at univ-amu.fr (Errors with DGEMM and hybrid calculations)

[pboulet]

Dear Peter,

Thank you for your response. It clarifies some points for me.

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. 

The .machines file I use looks like this:
1:1071:12
lapw0: n1071 n1071
dstart: n1071 n1071
nlvdw: n1071 n1071
granularity:1
extrafine:1

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).

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.

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.

Thank you
Best regards
Pascal


Pascal Boulet
—
Professor in computational materials - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>








> Le 12 août 2020 à 14:12, Peter Blaha <pblaha at theochem.tuwien.ac.at> a écrit :
> 
> Your message is too big to be accepted.
> 
> 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.
> 
> Concerning hf, I don't know. Again, running this in sequential (k-point parallel) mode is no problems and converges quickly.
> 
> I suggest that you change your setup to a k-parallel run for such small systems.
> 
> Best regards
> Peter Blaha
> 
> ---------------------------------------------------------------------
> Subject:
> Errors with DGEMM and hybrid calculations
> From:
> pboulet <pascal.boulet at univ-amu.fr>
> Date:
> 8/11/20, 6:31 PM
> To:
> A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> 
> Dear all,
> 
> 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"?
> 
> I have attached an archive containing the summary of the SCF + compilation options + SLURM output file. The error message is in the dayfile.
> The same error shows up with Wien2k 18.1.
> 
> 
> 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.
> 
> 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.
> Note that the same problem occurs for my real case file, but the LAPACK problem does not occur.
> 
> The second archive contains some files related to the hybrid calculation.
> 
> Some hints would be welcome as I am completely lost in these (unrelated) errors!
> 
> Thank you.
> Best regards,
> Pascal
> 
> 
> Pascal Boulet
> -- 
> 
>                                      P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
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