[Pw_forum] linking quantum espresso with ACML library

[Filippo Spiga]

Dear Jan,

FFT interfaces to ACML have been dropped time ago. Linking the ACML means exploit only GEMM operations (LAPACK, I am afraid, is not part of ACML… unless the latest versions are different).

My suggestion is to give a try to OpenBLAS: http://www.openblas.net/

I have no benchmark to show but _maybe_ it works better.

Cheers,
Filippo


On Oct 29, 2013, at 8:29 PM, Jan Gryko <gryko at jsu.edu> wrote:
> Hello,
> 
> Several day ago I asked about linking Quantum Espresso with the ACML library.
> In fact this is very simple and all you need to do is to runs configure as:
> 
>  ./configure BLAS_LIBS="-L/opt/acml5.3.0/gfortran64_fma4/lib -lacml" \
>              FFT_LIBS="-L/$HOME/FFTW3/lib -lfftw3  
> 
>  and other options, such as FC, CC, FCFLAGS.
> 
> You do not need to add LAPACK_LIBS, as ACML will be used.
> BLAS_LIB_SWITCH and LAPACK_LIB_SWITCH will be set to external by the
> configure script.  
> 
> Best regards,
> JG

--
Mr. Filippo SPIGA, M.Sc.
http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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