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://pwscf.org/pipermail/pw_forum/attachments/20131209/b4e588e0/attachment.html
