[Pw_forum] QE-GPU: compilation error with Espresso 5.1

[Mauro Sgroi]

Dear Axel and Filippo,
thanks a lot for the suggestion. I'm not able to use mkl for many reasons:
I work in a private research center, so I'm not sure that I can use the
non-commercial intel products (and any case these days the intel server to
download them is down, are they changing their licensing philosophy?). I
can try to by MKL and the compilers, but it will be a long process.

I was able to compile using gfortran and the -shared flag to compile phiGEMM
(I modified the file GPU/install/make_phiGEMM.inc).
Then I was also able to linlk with openblas by manually modifying the
make.sys file.
I'm still not sure if to use the internal FFT library or if to link with a
fftw3 library compiled by me.

Testing the code with 8 threads (I've 8 cores, is this correct?) I got the
following worrisome error:

 WARNING: integrated charge=   173.15368500, expected=   178.00000000

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine electrons (1):
     charge is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
STOP 1


The same inupt runs smoothly with the standard version of the code.

Thanks a lot in advance and best regards,
Mauro.


2014-09-10 15:38 GMT+02:00 Axel Kohlmeyer <akohlmey at gmail.com>:

> On Wed, Sep 10, 2014 at 9:37 AM, Axel Kohlmeyer <akohlmey at gmail.com>
> wrote:
> > On Wed, Sep 10, 2014 at 9:35 AM, Filippo Spiga <spiga.filippo at gmail.com>
> wrote:
> >> Dear Mauro,
> >>
> >> On Sep 8, 2014, at 9:47 AM, Mauro Sgroi <maurofrancesco.sgroi at gmail.com>
> wrote:
> >>> I'm using now gcc 4.4 wih the internal blas/lapack libraries, just to
> reduce the complexity of the problem.
> >>
> >> Bus still, Intel MKL will give you best performance. It is worth the
> complexity, give it a try!
> >>
> >>
> >>> I modified GPU/install/make_phiGEMM.inc to link with -lgfortran to
> solve some undefined reference errors.
> >>> But now the compilation stops with an undefined reference to `main'.
> >>
> >> uhm I will look at this, I do not see any problem on my local machine
> but I will double-check again.
> >
> > that would happen, if gcc is used as linker instead of gfortran (which
> > would also explain the need of adding -lgfortran)
>
> or when you try to link a shared library without the -shared flag.
>
> >
> > axel.
> >
> >
> >> F
> >>
> >> --
> >> Mr. Filippo SPIGA, M.Sc.
> >> http://filippospiga.info ~ skype: filippo.spiga
> >>
> >> «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert
> >>
> >> *****
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> >
> > --
> > Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
> > College of Science & Technology, Temple University, Philadelphia PA, USA
> > International Centre for Theoretical Physics, Trieste. Italy.
>
>
>
> --
> Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
> College of Science & Technology, Temple University, Philadelphia PA, USA
> International Centre for Theoretical Physics, Trieste. Italy.
>
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