[Wien] FFTW compiling

[Laurence Marks]

I think you are overstating this, particularly editing Makefiles. Certainly
the default configurations won't work if you mix versions,. You will have
to enter them yourself in siteconfig, or edit WIEN2k_OPTIONS and apply them.

My thinking. Intel OneAPI is free and reasonably robust. Therefore unless
you are really familiar with the insides of compiling/linking etc, use it.
KISS.

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Tue, Jun 6, 2023, 02:56 Pavel Ondračka <pavel.ondracka at email.cz> wrote:

> Besides what Gavin mentioned, even if you get the correct fftw-openmpi
> (or elpa-mpi) package, Red Hat distros don't install mpi stuff by
> default into /usr/lib64. The reason is that more that one MPI runtime
> can be installed (like MPICH vs OpenMPI) and the mpi libraries are MPI-
> runtime specific. Thus the MPI libraries for the specific MPI runtime
> tend to be with some specific directories like /usr/lib64/openmpi/lib/
> and this path will only get added to the LD_LIBRARY_PATH if you load
> the corresponding MPI module.
>
> Additionally, the module files are also compiler and MPI specific so
> also reside in custom directories, like
> /usr/lib64/gfortran/modules/openmpi/
> Now the main issue is that this custom locations are just not possible
> to set up correctly with siteconfig, the script just doesn't give you
> that much freedom as this breaks some expectations is has. So manual
> editing of Makefiles is needed. In general one really needs to know
> what he is doing to link Wien2k against system libraries with Red Hat
> distros. So yeah, I've been there and I don't recommend it. In that
> regard the download source/configure/make/make install combo is usually
> simpler.
>
> This only concerns MPI though, if you can live with k-point + OpenMP
> parallelization only, than linking against system OpenBLAS and FFTW is
> quite simple.
>
> Best regards
> Pavel
>
> On Sun, 2023-06-04 at 13:31 +0000, Ilias Miroslav, doc. RNDr., PhD.
> wrote:
> > Hello,
> >
> > ad:
> >
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18799.html
> >
> > I have CentOS 7, but the elpa rpm packages do not contain the
> > libfftw3_mpi.a file,  only /usr/lib64/libfftw3_threads.a
> >
> > Can the libfftw3_threads.a  file  be instead of libfftw3_mpi.a  ?
> >
> > Miro
> >
> >
> > PS:  List of all fftw library files:
> > ls /usr/lib64/libfftw*
> > /usr/lib64/libfftw.a       /usr/lib64/libfftw3_omp.so.3.3.2*
> >  /usr/lib64/libfftw3f_omp.so.3@      /usr/lib64/libfftw3l_omp.so@
> > /usr/lib64/libfftw.so@       /usr/lib64/libfftw3_threads.a
> >    /usr/lib64/libfftw3f_omp.so.3.3.2*
> >  /usr/lib64/libfftw3l_omp.so.3@
> > /usr/lib64/libfftw.so.2@       /usr/lib64/libfftw3_threads.so@
> >    /usr/lib64/libfftw3f_threads.a
> >  /usr/lib64/libfftw3l_omp.so.3.3.2*
> > /usr/lib64/libfftw.so.2.0.7*   /usr/lib64/libfftw3_threads.so.3@
> >  /usr/lib64/libfftw3f_threads.so@
> >  /usr/lib64/libfftw3l_threads.a
> > /usr/lib64/libfftw3.a       /usr/lib64/libfftw3_threads.so.3.3.2*
> >  /usr/lib64/libfftw3f_threads.so.3@
> >  /usr/lib64/libfftw3l_threads.so@
> > /usr/lib64/libfftw3.so@        /usr/lib64/libfftw3f.a
> >  /usr/lib64/libfftw3f_threads.so.3.3.2*
> >  /usr/lib64/libfftw3l_threads.so.3@
> > /usr/lib64/libfftw3.so.3@      /usr/lib64/libfftw3f.so@
> >    /usr/lib64/libfftw3l.a
> >  /usr/lib64/libfftw3l_threads.so.3.3.2*
> > /usr/lib64/libfftw3.so.3.3.2*  /usr/lib64/libfftw3f.so.3@
> >  /usr/lib64/libfftw3l.so@
> >  /usr/lib64/libfftw_threads.a
> > /usr/lib64/libfftw3_omp.a      /usr/lib64/libfftw3f.so.3.3.2*
> >    /usr/lib64/libfftw3l.so.3@      /usr/lib64/libfftw_threads.so@
> > /usr/lib64/libfftw3_omp.so@    /usr/lib64/libfftw3f_omp.a
> >  /usr/lib64/libfftw3l.so.3.3.2*
> >  /usr/lib64/libfftw_threads.so.2@
> > /usr/lib64/libfftw3_omp.so.3@  /usr/lib64/libfftw3f_omp.so@
> >  /usr/lib64/libfftw3l_omp.a
> >  /usr/lib64/libfftw_threads.so.2.0.7*
> >
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