[Pw_forum] QE 5.0.2 compile problem and MKL problem

[Yue-Wen Fang]

Dear Giuseppe,

yes, the simple configure cannot find the MKL lib correctly because this
computing center provided many kinds of libs evern in different versions,
so i wrote the shell in order to find the correct path though it toured out
to be a failure.


2013/12/9 Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>

>
> Dear Fang
> What happens if you simply type this without all the other stuff?
> ./configure
> Does the configure script embedded in QE not find libraries/compilers? It
> is generally smart enough if the machine is well managed... I suppose that
> your script write the linkers in make.sys without actually checking
> whether the libraries are there (and work). When you build the executable
> in the
> last step, the compiler complains because it do not knows what is the
> linker -libmkl_scalapack_lp64.a, which you, and not the configure script,
> have
> (over)written in make.sys.
> HTH
>
> Giuseppe
>
> On Monday 09 December 2013 09:58:40 Yue-Wen Fang 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！
>
>
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>
>    Giuseppe Mattioli
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>    v. Salaria Km 29,300 - C.P. 10
>    I 00015 - Monterotondo Stazione (RM)
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-- 
------------------------------------------------------------------------------------------------------------
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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