[Pw_forum] QE 5.0.2 compile problem and MKL problem

[Yue-Wen Fang]

Dear axel,

in fact, before conducting these complicated steps, I have followed the
instructions from user's guide. However, all of them displayed several
errors.

such as

_sys2blacs_handle_.c:(.text+0x25): undefined reference to
`ompi_mpi_comm_null'
_sys2blacs_handle_.c:(.text+0x9f): undefined reference to
`ompi_mpi_comm_null'
_sys2blacs_handle_.c:(.text+0xc9): undefined reference to
`ompi_mpi_comm_world'
_sys2blacs_handle_.c:(.text+0x17d): undefined reference to
`ompi_mpi_comm_null'
_sys2blacs_handle_.c:(.text+0x1cb): undefined reference to
`ompi_mpi_comm_world'
/opt/intel/Compiler/11.1/059/mkl/lib/em64t/libmkl_blacs_openmpi_lp64.a(BI_MPI_F77_to_c_trans_comm.o):
In function `BI_MPI_F77_to_c_trans_comm':
_BI_MPI_F77_to_c_trans_comm.c:(.text+0x6): undefined reference to
`MPI_Comm_f2c'
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




2013/12/9 Axel Kohlmeyer <akohlmey at gmail.com>

> 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
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
> International Centre for Theoretical Physics, Trieste. Italy.
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
------------------------------------------------------------------------------------------------------------
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/>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20131209/b4e588e0/attachment.html>