[Wien] parallel instalation of Wien2k: elpa, fftw

[Pavel Ondračka]

On Mon, 2020-09-14 at 06:08 -0600, Gavin Abo wrote:
> See that "./configure --enable-mpi" was used.
> 
> Of note, sometimes -gcc-sys is needed:
> 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html

Out of interest I went through the link and I don't see how the linker
can find/use the FFTW libraries. The FFTW_LIBS and FFTW_PLIBS clearly
specify to link with the dynamic libraries:
  FFTW_OPT               : -DFFTW3 -I/home/username/fftw3/include
  FFTW_LIBS              : -L/home/username/fftw3/lib -lfftw3
  FFTW_PLIBS             : -lfftw3_mpi

however the directory with FFTW contains only the static libraries:

/home/username/fftw3/lib:
total 2108
drwxr-xr-x 3 username username    4096 May 27 22:57 cmake
-rw-r--r-- 1 username username 1933432 May 27 22:57 libfftw3.a
-rwxr-xr-x 1 username username     893 May 27 22:57 libfftw3.la
-rw-r--r-- 1 username username  201232 May 27 22:57 libfftw3_mpi.a
-rwxr-xr-x 1 username username     939 May 27 22:57 libfftw3_mpi.la
drwxr-xr-x 2 username username    4096 May 27 22:57 pkgconfig

IMO this could work only under two lucky circumstances:
either one has another libfftw3.so and libfftw3_mpi.so somewhere in the
system path
or it in fact doesn't link with the FFTW libs
in /home/username/fftw3/lib but with the FFTW-compatible interface
inside the MKL

> On 9/13/2020 2:53 AM, Ilias Miroslav, doc. RNDr., PhD. wrote:
> > Hello,
> > 
> > to profit from parallelization, one has to install ELPA and the
> > parallel version fftw library.
> > 
> > For fftw library I used ./configure --enable-mpi, but Wien2k
> > installator says "!!!  WARNING:  No MPI version of the FFTW library
> > found!" But my installed   fftw-3.3.8/lib
> > contains  also libfftw3_mpi.a .
> > 
> > Any clues what is wrong ? Maybe it would be better to have defined
> > environmental variables from ELPA, fftw ?
> > 
> > Miro
>  
> 
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