[Pw_forum] INSTALL QE ON MAC PRO SIX CORE (INTEL XEON E5)

[Filippo Spiga]

On Sep 7, 2015, at 5:05 PM, reyna mendez camacho <reyna129b at hotmail.com> wrote:
> 5.- Change to the espresso directory and run the configure script
>        cd espresso-5.1
>       export LAPACK_LIBS="-mkl=parallel"
>       export BLAS_LIBS= "-mkl=parallel"
>    export FFT_LIBS= "-mkl=parallel" 
>    export MPIF90=mpiifort
>    export AR=xiar
>    ./configure --enable-openmp


And please do not export all those variables before run the configure. The configure in the QE 5.1 should be smart enough to pick the right MKL library without you exporting manually some of those variables. Try without and see how it goes.

If you are going to run QE on a single six core socket,  avoid OpenMP if parallel is enabled or disable parallel and leverage OpenMP. Both together do not have much sense of such a few amount of cores.

HTH

--
Mr. Filippo SPIGA, M.Sc.
Quantum ESPRESSO Foundation
http://fspiga.github.io ~ skype: filippo.spiga

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