[Pw_forum] QE 5.0.2 compile problem and MKL problem

[Giuseppe Mattioli]

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                
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