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 <elliotsmen...@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: elliotsmen...@gmail.com > elliotsmen...@hotmail.com > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- 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." _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
