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

[Lorenzo Paulatto]

I would recommend you use some other optimized library if you don't 
want/cannot buy mkl. Atlas <http://math-atlas.sourceforge.net/> are 
relatively straightforward to compile these days, use the 
--netlib-lapack-tgz option or whatever it is called now in order to get 
the full optimized lapack intefaces.

Link QE as:

BLAS_LIBS      =
BLAS_LIBS_SWITCH = external
...
LAPACK_LIBS    =  -llapack -lf77blas -lcblas -latlas 
-L/wherever/you/put/them
LAPACK_LIBS_SWITCH = external


cheers


On 09/12/2014 04:30 PM, Mauro Sgroi wrote:
> 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 
> <mailto:akohlmey at gmail.com>>:
>
>     On Wed, Sep 10, 2014 at 9:37 AM, Axel Kohlmeyer
>     <akohlmey at gmail.com <mailto:akohlmey at gmail.com>> wrote:
>     > On Wed, Sep 10, 2014 at 9:35 AM, Filippo Spiga
>     <spiga.filippo at gmail.com <mailto:spiga.filippo at gmail.com>> wrote:
>     >> Dear Mauro,
>     >>
>     >> On Sep 8, 2014, at 9:47 AM, Mauro Sgroi
>     <maurofrancesco.sgroi at gmail.com
>     <mailto: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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>     >>
>     >>
>     >>
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>     >
>     >
>     > --
>     > Dr. Axel Kohlmeyer akohlmey at gmail.com
>     <mailto: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 <mailto: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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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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