Dear Prof. Blaha; indeed, with omp_4 I got almost the same time as with omp_12 (and even a little faster) for NMATMAX, I took the default 19000 (which I think is sufficient)
Le jeu. 27 août 2020 à 14:00, Peter Blaha <pbl...@theochem.tuwien.ac.at> a écrit : > > For omp, I noticed that the calculation takes the 12 threads, > > Of course. But this does NOT mean that it runs 12 times faster then with > one thread. Test the speed (wall time) for 1,2,4,8,12 cores and look at > your speedup. > > > I compiled wien2k with intel cluster (2018) (ifort mpiifort+mkl) > > The option file is in attachment > > > Do you see 12 lapw1_mpi jobs running simultaneously with nearly 100$ cpu > in a "top" command ?? > > What are the actual run times (and you NMAT size) > > > > > Le jeu. 27 août 2020 à 13:11, Peter Blaha <pbl...@theochem.tuwien.ac.at > > <mailto:pbl...@theochem.tuwien.ac.at>> a écrit : > > > > Clearly, omp_global:12 is NOT efficient for lapw1. The > > diagonalization > > does not scale for so many cores. > > > > Otherwise it means that your mpi-installation (what are you using ? > > ifort, gfortran, which mpi, blas, scalapack, elpa, ...) is VERY bad. > > > > > > On 8/27/20 1:44 PM, karima Physique wrote: > > > Dear Wien2k users, > > > > > > A calculation with 38 equivalent atoms (96 inequivalent ), we > > found > > > that using lapw1 with omp_global is very faster than lapw1_mpi > > > machine file 1 > > > omp_global: 12 > > > 1: node1 > > > machine file 2 > > > 1: node1:12 > > > Have you any comment on this? > > > > > > _______________________________________________ > > > Wien mailing list > > > Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > > -- > > > > P.Blaha > > > -------------------------------------------------------------------------- > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > > Email: bl...@theochem.tuwien.ac.at > > <mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at > > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > > > -------------------------------------------------------------------------- > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at <mailto: > Wien@zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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