[Pw_forum] Help with QE compilation

[Elliot Menkah]

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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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