[Wien] omp vs mpi for LAPW1

[karima Physique]

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 <pblaha at 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 <pblaha at theochem.tuwien.ac.at
> > <mailto:pblaha at 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?
> >      >
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> >
> >     --
> >
> >                                             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
> >     <mailto:blaha at theochem.tuwien.ac.at>    WIEN2k: http://www.wien2k.at
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> >
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> --
>
>                                        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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