[Pw_forum] QE 5.0.2 compile problem and MKL problem

Yue-Wen Fang yuewen.fang at gmail.com
Mon Dec 9 09:58:40 CET 2013

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
*  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
*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!

Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
East China Normal University  <http://english.ecnu.edu.cn/>
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