[Wien] omp vs mpi for LAPW1

[karima Physique]

Thank you for your reply,
For omp, I noticed that the calculation takes the 12 threads,
I compiled wien2k with intel cluster (2018) (ifort mpiifort+mkl)
The option file is in attachment

Le jeu. 27 août 2020 à 13:11, Peter Blaha <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    WIEN2k: http://www.wien2k.at
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