[Wien] Installation with MPI and GNU compilers

[Rui Costa]

I have the VML libraries, i.e., the libmkl_vml_* files are in
$MKLROOT/lib/intel_64, but when I tried compiling with -DINTEL_VML it gave
me the error "Fatal Error: Can't open module file ‘ifcore.mod’ for reading
at (1): No such file or directory", and this file only comes with the
compilers.

To use the libmvec library I would have to change a few lines of code in
the mkl libraries and that is beyond my computer skills.

Best regards,
Rui Costa.

On 30 April 2018 at 20:57, Pavel Ondračka <pavel.ondracka at email.cz> wrote:

> ---------- Původní e-mail ----------
> Od: Rui Costa <ruicosta.r15 at gmail.com>
> Komu: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Datum: 30. 4. 2018 19:39:44
> Předmět: Re: [Wien] Installation with MPI and GNU compilers
>
> I was able to install wien2k with gfortran+MKL. Apparently the MKL
> libraries are free [https://software.intel.com/en-us/performance-libraries]
> but not the compilers.
>
> While doing the benchmark tests we noticed that during the Hamilt there
> was a huge difference between this and an ifort+MKL compilation, and as
> Pavel said, this comes from the VML functions. This is not the case during
> DIAG because while the DIAG belongs to MKL, Hamilt is from wien2k. I then
> tried to compile with these VML functions but I couldn't because I need an
> ifcore.mod file that comes with intel compilers I think, at least it is not
> in the free MKL version.
>
> Do you have any recommendation about the compilation options that could
> better optimize wien2k?
>
>
> Dear Rui,
>
>
> so to make this clear, your MKL comes without the VML, or are you just not
> able to use/link them? I do not understand the part with the ifcore.mod
> much, however the VML paths are guarded with some ifdef magic, try adding
> -DINTEL_VML to your flags (FOPT, FPOPT) and see if it helps.
>
>
> The second option is to use the libmvec library (provided you have fairly
> new glibc) but it is unsupported by the Wien2k team and probably not tested
> by many people except me. If you cannot get the VML working, look for older
> emails discussing libmvec or contact me privately and I can give you some
> pointers.
>
>
> No idea about the -it problem though.
>
>
> Best regards
>
> Pavel
>
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