[Pw_forum] QE 5.0.2 compile problem and MKL problem

[Michael Sullivan (IHPC)]

Hi, Yue-Wen,

I think you made a simple mistake. In defining your libraries, it should be -lmkl_blacs_lp64.a and NOT -libmkl_blacs_lp64.a.

Mike
michael at ihpc.a-star.edu.sg<mailto:michael at ihpc.a-star.edu.sg>
http://www.sullivan.sg/

On 9 Dec, 2013, at 4:58 pm, Yue-Wen Fang <yuewen.fang at gmail.com<mailto: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<http://clpm.ecnu.edu.cn/>
East China Normal University <http://english.ecnu.edu.cn/>



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