[Wien] parallel instalation of Wien2k: elpa, fftw

[Laurence Marks]

Addendum: I think fftw_mpi is required for parallel. I have never had
issues with it, although I don't agree with their compilation options. I
suspect you made a minor mistake in your configuration.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sun, Sep 13, 2020, 08:02 Laurence Marks <laurence.marks at gmail.com> wrote:

> First, there are 3 parallel modes: K-points, omp & mpi which can be
> combined.
>
> Second, mpi requires scalapack, often via mkl. Elpa is better than the
> scalapack codes. It is not required for mpi. Fftw is useful but less
> important.
>
> Lastly, while the siteconfig tools tries to find your fftw etc it is not
> perfect and the user has to check. Obviously it has failed in your case and
> the correct search path has not been used. Try again, and be careful.
>
> _____
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Sun, Sep 13, 2020, 03:53 Ilias Miroslav, doc. RNDr., PhD. <
> miroslav.ilias at umb.sk> 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
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>>
>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!CvmULLr0k9MyEjMf55nyQOmkV7gez0GDmf2aEw109pREGq9I0CEu7TLyIboogTiQqc8bdw$
>> SEARCH the MAILING-LIST at:
>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!CvmULLr0k9MyEjMf55nyQOmkV7gez0GDmf2aEw109pREGq9I0CEu7TLyIboogTjwi2MggQ$
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200913/d59cc79d/attachment.htm>