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

[Mauro Sgroi]

Dear Filippo,
thanks for the clarification of FFTW library.
I'm using the serial version with OMP_NUM_THREADS=8 and my input has
nspin=2.
Best regards,
Mauro.

2014-09-14 7:56 GMT+02:00 Filippo Spiga <spiga.filippo at gmail.com>:

> Dear Mauro,
>
> On Sep 12, 2014, at 10:30 PM, Mauro Sgroi <maurofrancesco.sgroi at gmail.com>
> wrote:
> > 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.
>
> If in the make.sys you see both -D__FFTW and -D__OMP then you are using
> the internal FFTW. If there is -D__FFTW3 then you are using the FFTW3
> library. If --D__FFTW is specified you can avoid to put any library in the
> FFT_LIBS line...
>
>
> > Testing the code with 8 threads (I've 8 cores, is this correct?) I got
> the following worrisome error:
>
> Meaning serial (--disable-paralle) and OMP_NUM_THREADS=8?
>
>
> >  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.
>
> Serial or parallel version of the standard CPU code? Is your input require
> non-colin or spin magnetization = 2 ? I had user with troubles with this
> already in the past ...
>
> 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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