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 > > ***** > Disclaimer: "Please note this message and any attachments are CONFIDENTIAL > and may be privileged or otherwise protected from disclosure. The contents > are not to be disclosed to anyone other than the addressee. Unauthorized > recipients are requested to preserve this confidentiality and to advise the > sender immediately of any error in transmission." > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140915/580dc614/attachment.html
