[Pw_forum] 2013 intel mkl library seems not to work with the 5.4 version of QE

[Paolo Giannozzi]

You should set the environment variable MKLROOT to /opt/intel/mkl or
something like that. Configure requires it in order to locate the
mkl_dfti.f90 file, which wasn't needed in v.5.3 because there was no
support for DFTI

Paolo

On Tue, Sep 13, 2016 at 10:29 AM, Uri Argaman <argamanu at post.bgu.ac.il>
wrote:

> Dear QE users and developers
>
> I think that the 5.4 version do not work with the intel 2013 mkl libraries
> while the 5.3 version works with it. I compile the 5.3 version on our
> cluster with 2013 intel libraries:
>
> Package ID: l_mkl_11.1.2.144 l_ccompxe_2013_sp1.2.144
> l_fcompxe_2013_sp1.2.144
> This package contains:
>         Intel(R) Math Kernel Library 11.1 Update 2 for Linux*
>
> It is finished with no problems. When I compile with the exact same
> configure the 5.4 version I get the following error:
>
> fft_scalar.DFTI.f90(20): #error: can't find include file: mkl_dfti.f90
> make[1]: *** [fft_scalar.o] Error 1
>
> I note that this file exist in the /opt/intel directory as I write in the
> configure:  LIBDIRS=/opt/intel. When I compile the 5.4 version on other
> machine with newer version of mkl (2015):
>
> Package ID: l_mkl_11.2.0.090 l_ccompxe_2015.0.090 l_fcompxe_2015.0.090
> l_compxe_2015.0.090
> This package contains:
>         Intel(R) Math Kernel Library 11.2 for Linux*
>
> It works. Because of what I write, I believe that there is a problem of
> the 5.4 version with the 2013 intel mkl.
> I want to ask if there are any way to still working with the 2013 intel
> mkl or I must upgrade it?
>
> Thamk you very much
> Uri Argaman
> Ben-Gurion University
> Israel
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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