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/[email protected]/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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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
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WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at
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