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

[Pavel Ondračka]

I believe it should be possible, at least the MKL link time
advisor https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl-link-line-advisor.html
definitely allows to select GNU compiler and OpenMPI. But yeah, it
might be more painful than going either fully Intel® oneAPI or GNU
compilers+OpenBLAS+OpenMPI way.

Best regards
Pavel


On Mon, 2023-06-05 at 12:11 +0200, Peter Blaha wrote:
> 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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