[QE-users] qe-gpu 7.0 - compilation issue (MKL not detected)

[Paolo Giannozzi]

On Tue, Mar 8, 2022 at 12:47 PM Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

However, if I try to run the above configure command adding
> LDFLAGS=“-L${MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_pgi_thread
> -lmkl_core -pgf90libs -mp -lpthread -lm -ldl”
> the configure stops finding the cuda enviroment
>

MKL libraries should be defined in BLAS_LIBS, not in LDFLAGS. Tampering
with LDFLAGS is a recipe for disaster: there is invariably something that
should be there but isn't, or vice versa.


> if I skip LDFLAGS (bu with MKLROOT correctly set up), the cuda environment
> is correctly detected but MKL are not automatically detected.
>

some versions of MKL are not detected with some versions of NVHPC because
some symbols are missing. On my machine, v.2020.3.275 works, v.2020.4.304
doesn't. You should look into config.log and find why the test on mkl fails.

In any event: MKL works on CPUs and won't make a major difference if you
run on GPUs

Paolo


> Could you please check the above script and, possibly, give any hint
> useful to solve the issue?
>
> I thank you all in advance.
>
> Giovanni
>
>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: https://sites.google.com/view/giovanni-cantele/home
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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