[Wien] compilation of Wien2k with GNU OpenMPI, but with MKL library ?

[Peter Blaha]

As far as I know, you cannot mix libraries compiled with ifort or with 
GNU compilers. At least in previous times, the objects would have one or 
2 "_" in their reference and it would not fit together.

Maybe there are some options to fix this, but I do not know.


My recommendations is therefore:   choose either Intel or GNU compilers.


For Intel you have to compile FFTW3 and ELPA yourself (see also the 
instructions in the UG, these are always only 3 commands and it is not 
so difficult) and can use the mkl for the rest.


For GNU you can use the Openblas and the corresponding Linux packages 
(if they exist) or you compile yourself with GNU. I don't know (but 
doubt) if you can link the mkl-blas,... with GNU, but you don't need 
mkl, because openblas is (almost) as good as mkl and "GNU-scalapack" 
comes with Linux.


When using Intel, you can use either Intelmpi or Openmpi, but the name 
of the mkl blacks-library is different for the 2 mpi versions.



Am 05.06.2023 um 10:45 schrieb Ilias Miroslav, doc. RNDr., PhD.:
> Ad: 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22466.html 
>
>
> Dear Professor Blaha,
>
> thanks for your answer. So to get Wien2k compiled with intel 
> compilers, one needs FFTW3 and ELPA compiled with Intel compilers.
>
> Now the question is : if I use  OpenMPI with FFTW3 and ELPA libraries 
> compiled with GNU compilers, will the MKL libraries - blas,lapack, 
> plus  scalapack and blacs work, right  ?
>
> Best, Miro
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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