[Pw_forum] Help with QE compilation

[Filippo Spiga]

Elliot, try the following simple way to configure

./configure --enable-parallel --disable-openmp --without-scalapack
make all

Every time you run using 4 MPI you should set "-ndiag 4" as parameter of pw.x (or cp.x or other executables). "make install" & "--prefix" do not work perfectly in QE-5.0.2, they have been fixed only recently. You can avoid the FFTW3 library, QE will use its internal driver and for a quad-core system is more than enough.

HTH
F


> On Nov 25, 2014, at 12:13 PM, Elliot Menkah <elliotsmenkah at yahoo.com> wrote:
> 
> 
> Signed PGP part
> Hello Everyone,
> 
> 
> I've compiled a parallel version of QE-5.0.2 on a quad-core workstation
> along with other dependencies such as openmpi-1.8.1 and fft-3.3.4 but
> when i run my calculations with it, I seem not to get the optimized
> computing power and efficiency as I expect.
> 
> The time line and factor for the same jobs is no different from when I
> run them with a serial version.
> 
> Could it be that I didn't compile it well or some dependencies are missing?
> 
> Can anyone please help me out.
> 
> Below is how I compiled the packages.
> ---------------------------------------------------------
> 
> #openmpi
> ---------------------------------
> ./configure --prefix=3D/usr
> make all
> make install
> ---------------------------------
> 
> 
> 
> #Configuring fftw
> ---------------------------------
> ./configure CC=3Dmpicc FC=3Dmpif90
> make
> make install
> ---------------------------------
> 
> 
> #Quantum espresso 5.0.2
> ---------------------------------
> ./configure --with-internal-blas --with-internal-lapack --enable-openmp
> --enable-parallel FFT_LIBS=3D/usr/lib/libfftw3.a --with-scalapack 2>&1|
> tee make_out3
>   =20
> make all 2>&1 | tee make_out4
> --------------------------------
> 
> Thank you,
> 
> Kind Regards
> Elliot
> 
> 
> --
> Elliot S. Menkah
> Research Student - Computational Chemistry/ Computational Material Science
> Theoretical and Computational Chemistry
> Dept. of Chemistry
> Kwame Nkrumah UNiversity of Sci. and Tech.
> Kumasi
> Ghana
> 
> Tel: +233 243-055-717
> 
> Alt Email: elliotsmenkah at gmail.com
>            elliotsmenkah at hotmail.com
> 
> 
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--
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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