[Wien] Installation with MPI and GNU compilers

[Laurence Marks]

I confess to being rather doubtful that gfortran+... is comparable to
ifort+... for Intel cpu, it might be for AMD. While the mkl vector
libraries are useful in a few codes such as aim, they are minor for the
main lapw[0-2].

On Wed, Apr 4, 2018, 10:55 Pavel Ondračka <pavel.ondracka at email.cz> wrote:

> Rui Costa píše v St 04. 04. 2018 v 14:21 +0100:
> > I will see what I can do about the Intel compilers. I've had a
> > question about this, supposedly the intel compilers are the fastest
> > [
> https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2D&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=_NY1hgzBYHxYTFCc6OKMrgmlmLPdt3b__vsdXAoQC14&s=M8g1ileELz5aImqKU7vYPAV3_-54VZ7qLYURtbQMg2o&e=
> > archive.com/wien at zeus.theochem.tuwien.ac.at/msg13021.html], but how
> > much faster are they than the others? I expect this to vary from case
> > to case but on average, how much faster are they?
>
> In fact the compiler (e.g. ifort vs gfortran) hardly makes a difference
> . The important part are the algebra libraries. The opensource OpenBLAS
> should be almost identical to Intels MKL (see
> https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=_NY1hgzBYHxYTFCc6OKMrgmlmLPdt3b__vsdXAoQC14&s=7D6kz5IB8jHQBz1mDaZyKAY1Qi7mPGB6quKsNFRB0o4&e=.
> com/wien at zeus.theochem.tuwien.ac.at/msg15106.html
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=_NY1hgzBYHxYTFCc6OKMrgmlmLPdt3b__vsdXAoQC14&s=7D6kz5IB8jHQBz1mDaZyKAY1Qi7mPGB6quKsNFRB0o4&e=.com/wien@zeus.theochem.tuwien.ac.at/msg15106.html>
> for comparison of
> OenBLAS vs MKL). However in this old benchmark the opensource stack is
> still quite slower since the MKL also provides the VML library for
> vectorized math functions, which did not had any open source
> alternative for a long time. Recently there is the libmvec library
> which provides such functions (you need recent glibc), but there is no
> official Wien2k support for this. However it is actually quite easy to
> get it working (see
> https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuw&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=_NY1hgzBYHxYTFCc6OKMrgmlmLPdt3b__vsdXAoQC14&s=rdruSPlbzu87Wc6ZNL7iE8pWopEi2yuuvJSnKEzGxTQ&e=
> ien.ac.at/msg16159.html ).
> Hence if you use the gfortran + OpenBLAS + libmvec the performance is
> virtually identical to ifort + MKL + VML. The setup is somewhat more
> difficult though.
>
> Best regards
> Pavel
>
> > My objective is not to do simulations with mpi in the computer that
> > I'm trying to install but to figure out how to install wien2k with
> > mpi and then give some guidelines to the IT technician. I spent two
> > weeks telling them that the simulations were not running because the
> > packages were not compiled and in the end everything was poorly
> > installed.
> >
> > Thank you for your help.
> >
> > Best regards,
> > Rui Costa.
> >
>
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