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.ondra...@email.cz> wrote: > ---------- Původní e-mail ---------- > Od: Rui Costa <ruicosta....@gmail.com> > Komu: A Mailing list for WIEN2k users <wien@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 > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > >
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