[Pw_forum] Compiling with intel fortran, MKL and MKL FFT wrappers

[vega]

Dear Serge,

I'm very anxious to know how to link the intel FFTW in MKL to the QE.
>From your make.sys, I know you might link the intel FFTW to QE successfully.

could you tell me which dir should be added to the LD_LIBRARY_PATH, or which
flags should be added after the QE configure command?

thank you

vega

=================================================================================
Vega Lew (weijia liu)
PH.D Candidate in Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China

--------------------------------------------------
From: "Serge Nakhmanson" <nakhmanson at anl.gov>
Sent: Tuesday, September 30, 2008 7:48 AM
To: "PWSCF Forum" <pw_forum at pwscf.org>
Subject: [Pw_forum] Compiling with intel fortran, MKL and MKL FFT wrappers

> Dear All,
>
> Here's a question to those of you who succeeded doing the Subj.
>
> Here's how MKL distribution looks like on my cluster:
>
> serafina {1323} > pwd
> /usr/local/intel/mkl/10.0.4.023/interfaces
> serafina {1324} > ls
> blas95  fftw2xc  fftw2x_cdft  fftw2xf  fftw3xc  fftw3xf  lapack95
> serafina {1325} >
>
> We (me and our sysadmin) compiled all versions of the MKL FFT
> wrappers, but we assumed that the parallel one (fftw2x_cdft)
> is the one to be used when compiling Espresso.
>
> However, linking with that one produces a bunch of undefined
> references in {espresso}/clib/fft_stick.c.
>
> When, instead, we link with fftw2xc (which is serial), everything
> compiles and works just fine.
>
> My question is: is the latter (serial) library really the
> one intended to be used with Espresso, or is it the parallel
> one that should work but fails due to some function renaming
> in the latest MKL version? Or is there something else that
> could be wrong?
>
> Just in case, here are a few informative lines from our make.sys:
>
> DFLAGS         =  -D__INTEL -D__FFTW -D__MPI -D__PARA
> IFLAGS 
>         = -I../include -I/usr/local/intel/mkl/10.0.4.023/include/fftw
> BLAS_LIBS 
>      = -L/usr/local/intel/mkl/10.0.4.023/lib/em64t -lmkl_intel_lp64
> -lmkl_sequential -lmkl_core
> LAPACK_LIBS 
>    = -L/usr/local/intel/mkl/10.0.4.023/lib/em64t -lmkl_intel_lp64
> -lmkl_sequential -lmkl_core
> #FFT_LIBS 
>       = -L/usr/local/intel/mkl/10.0.4.023/lib/64 -lfftw2x_cdft_DOUBLE
> FFT_LIBS       = -L/usr/local/intel/mkl/10.0.4.023/lib/64 -lfftw2xc_intel
>
>
> THX,
>
> Serge
>
>
> -- 
> *********************************************************
>  Serge M. Nakhmanson               phone: (630) 252-5205
>  Assistant Scientist                 fax: (630) 252-4798
>  MSD-212, Rm. C-224
>  Argonne National Laboratory
>  9700 S. Cass Ave.
>  Argonne, IL 60439
> *********************************************************
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>