[Wien] parallel instalation of Wien2k: elpa, fftw

[Israel Omar Perez Lopez]

Hi

I have had that issue in the past (with the same fftw version) because MPI was not installed. I installed MPI and the warning did not show up anymore.

Regards

Dr. Israel Perez

Institute of Engineering and Technology
Department of Physics and Mathematics,
Universidad Autónoma de Ciudad Juárez
Av. del Charro 450 Nte., Col. Partido Romero,
Ciudad Juárez, Juarez Chihuahua. Mexico C. P. 32310
Tel: +52 (656) 688 4887

National Council of Science and Technology
Insurgentes Sur No. 1582,
Col. Crédito Constructor,  C.P. 03940
Del. Benito Juárez, México D. F.
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <laurence.marks at gmail.com>
Sent: Sunday, September 13, 2020 12:00 PM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] parallel instalation of Wien2k: elpa, fftw

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<http://www.numis.northwestern.edu>

On Sun, Sep 13, 2020, 08:02 Laurence Marks <laurence.marks at gmail.com<mailto: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<http://www.numis.northwestern.edu>

On Sun, Sep 13, 2020, 03:53 Ilias Miroslav, doc. RNDr., PhD. <miroslav.ilias at umb.sk<mailto: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


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