[Pw_forum] QE 5.0.2 compile problem and MKL problem

Giovanni Cantele giovanni.cantele at spin.cnr.it
Mon Dec 9 10:32:06 CET 2013

On 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
> 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 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

I think you are linking the libraries in the wrong way, this is why you find the files but the compilation fails.

Provided that you've chosen the correct libraries to link, try to replace:
> 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


> BLACS_LIBS="-L$MKL_LIB -lmkl_blacs_lp64" LAPACK_LIBS="-L$MKL_LIB -lmkl_lapack95_ilp64"  SCALAPACK_LIBS="-L$MKL_LIB -mkl_scalapack_lp64" BLAS_LIBS="-L$MKL_LIB -lmkl_blas95_lp64 -lmkl_core -lmkl_sequential

Intel provides an useful link advisor, that might help you in choosing the correct libraries to link:




Giovanni Cantele, PhD
c/o Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20131209/86e4c9de/attachment.html>

More information about the users mailing list