<div dir="ltr">Dear Prof. Blaha;<div><br></div><div>indeed, with omp_4 I got almost the same time as with omp_12 (and even a little faster)<br>for NMATMAX, I took the default 19000 (which I think is sufficient)<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le jeu. 27 août 2020 à 14:00, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">> For omp, I noticed that the calculation takes the 12 threads,<br>
<br>
Of course. But this does NOT mean that it runs 12 times faster then with <br>
one thread. Test the speed (wall time) for 1,2,4,8,12 cores and look at <br>
your speedup.<br>
<br>
> I compiled wien2k with intel cluster (2018) (ifort mpiifort+mkl)<br>
> The option file is in attachment<br>
<br>
<br>
Do you see 12 lapw1_mpi jobs running simultaneously with nearly 100$ cpu <br>
in a "top" command ??<br>
<br>
What are the actual run times (and you NMAT size)<br>
<br>
> <br>
> Le jeu. 27 août 2020 à 13:11, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>> a écrit :<br>
> <br>
> Clearly, omp_global:12 is NOT efficient for lapw1. The<br>
> diagonalization<br>
> does not scale for so many cores.<br>
> <br>
> Otherwise it means that your mpi-installation (what are you using ?<br>
> ifort, gfortran, which mpi, blas, scalapack, elpa, ...) is VERY bad.<br>
> <br>
> <br>
> On 8/27/20 1:44 PM, karima Physique wrote:<br>
> > Dear Wien2k users,<br>
> ><br>
> > A calculation with 38 equivalent atoms (96 inequivalent ), we<br>
> found<br>
> > that using lapw1 with omp_global is very faster than lapw1_mpi<br>
> > machine file 1<br>
> > omp_global: 12<br>
> > 1: node1<br>
> > machine file 2<br>
> > 1: node1:12<br>
> > Have you any comment on this?<br>
> ><br>
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> ><br>
> <br>
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> <br>
> P.Blaha<br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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