[Pw_forum] QE 5.0.2 compile problem and MKL problem

[Axel Kohlmeyer]

why so complicated? why not simply follow the installation
instructions in the User's Guide, set LIBDIRS accordingly to the
directory where you have MKL installed and let the configure script do
the rest for you.

besides, the flags you provide are wrong. you should consult the MKL
documentation for a (detailed and precise) explanation of how to link
with MKL. if you insist on setting things yourself.

axel.

On Mon, Dec 9, 2013 at 9:58 AM, Yue-Wen Fang <yuewen.fang at gmail.com> wrote:
> Dear QE users,
>
> In recent days, I'have compiled QE 5.0.2 for many times using different ways
> in several computing centers. Surprisingly, all gave me errors. The main
> problem is the MKL.
>
> The following is my steps.
>
> 1. I write a shell script named "fyw-configure" to proceed configure
>
> export CC=icc
> export F77=ifort
> export F90=ifort
> export MPIF90=mpif90
> export CFLAGS=-O2
> export FFLAGS=-O2
> export MKL_LIB="/vol-th/lib/mklem64t"
> ./configure BLACS_LIBS="-L$MKL_LIB -libmkl_blacs_lp64.a"
> LAPACK_LIBS="-L$MKL_LIB -libmkl_lapack95_ilp64.a"
> SCALAPACK_LIBS="-L$MKL_LIB -libmkl_scalapack_lp64.a" BLAS_LIBS="-L$MKL_LIB
> -libmkl_blas95_lp64.a -libmkl_core.a -libmkl_sequential.a"
>
> 2. conduct fyw-configure
>
> ./fyw-configure --enable-parallel
>
> The screen told me the following information.
>
> The following libraries have been found:
>   BLAS_LIBS=-L/vol-th/lib/mklem64t -libmkl_blas95_lp64.a -libmkl_core.a
> -libmkl_sequential.a
>   LAPACK_LIBS=-L/vol-th/lib/mklem64t -libmkl_lapack95_ilp64.a
>   SCALAPACK_LIBS=-L/vol-th/lib/mklem64t -libmkl_scalapack_lp64.a
>   FFT_LIBS=
> Please check if this is what you expect.
>
> I'am sure that these MKL files indeed exist in the directory of
> /vol-th/lib/mklem64t and they can be called by other computing softwares
> without errors.
>
> 3. make all
>
> make all error:
>            pwscf.o  libpw.a ../../Modules/libqemod.a ../../flib/ptools.a
> ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a
> -L/vol-th/lib/mklem64t -libmkl_scalapack_lp64.a -L/vol-th/lib/mklem64t
> -libmkl_lapack95_ilp64.a  -L/vol-th/lib/mklem64t -libmkl_blas95_lp64.a
> -libmkl_core.a -libmkl_sequential.a
> ld: cannot find -libmkl_scalapack_lp64.a
> make[2]: *** [pw.x] Error 1
> make[2]: Leaving directory `/vol-th/home/fyw/pwscf/espresso-5.0.2/PW/src'
> make[1]: *** [pw] Error 2
> make[1]: Leaving directory `/vol-th/home/fyw/pwscf/espresso-5.0.2/PW'
> make: *** [pw] Error 2
>
> It seems to be a pseudo link though this file indeed exist there.
>
> Maybe I hadn't compiled PWSCF for much time, some problems may be ignored by
> me during configure steps. I hope experienced experts here can help me to
> curb this problem.
>
> Thank you in advance!
>
> Regards！
> --
> ------------------------------------------------------------------------------------------------------------
> Yue-Wen FANG, PhD candidate
> Key Laboratory of Polar Materials and Devices, Ministry of Education
> East China Normal University
>
>
>
>
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.