[Pw_forum] Configure script problem

[Federico Vadell]

 Im sorry, i was wrong. The mkl liraries were found, but it did not seem to
find the LAPACK and FFTW libs. However I carried on with the compilation,
ended without error, the only thing i noticed was the following line in the
output of the configure script:

checking for library containing dspev... none required

I believe dspev is a lapack function, but since it said it was not required
I moved on to the examples. 
I tried example01 in /path/to/espresso/examples/example01
The out put was 
 [root at cuda_1 example01]# ./run_example 

/opt/espresso-PRACE/examples/example01 : starting

This example shows how to use pw.x to calculate the total energy and
the band structure of four simple systems: Si, Al, Cu, Ni.

 executables directory: /opt/espresso-PRACE/bin
 pseudo directory: /opt/espresso-PRACE/pseudo
 temporary directory: /root/tmp
 checking that needed directories and files exist... done

 running pw.x as: /opt/espresso-PRACE/bin/pw.x 
 running bands.x as: /opt/espresso-PRACE/bin/bands.x 

 cleaning /root/tmp... done
 running the scf calculation for Si...2
Error condition encountered during test: exit status = 2
Aborting
 
I checked the .out file of the example and found this error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 from cdiaghg : error # 21
 diagonalization (ZHEGV*) failed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 stopping ...

Thanks for your answer,

Federico.-

----------------mensaje original-----------------
De: "Axel Kohlmeyer" akohlmey at gmail.com
Para: "Federico Vadell" federico at clustering.com.ar
CC: pw_forum at pwscf.org
Fecha: Tue, 14 Feb 2012 10:25:10 -0500
-------------------------------------------------
 
 
> On Tue, Feb 14, 2012 at 9:59 AM, Federico Vadell
> federico at clustering.com.ar wrote:
>> Dear all,
>>
>> I m having trouble with the configure script since it does not seem to
find
>> the mkl libs. Im using espresso-PRACE and intel composer XE 2011 sp1. Ive
>> tried this line:
>>
>> ./configure  --enable-openmp --enable-cuda
>> LIBDIRS="/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/"
>> --prefix=/opt/espresso-PRACE
>>
>> where /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64 has
>>
>> libaux_ia32_gfortran.a          libmkl_core.a            
>> libmkl_p4n.so
>> libaux_ia32_gnu.a               libmkl_core.so           
>> libmkl_pgi_thread.a
>> libaux_ia32_intel.a             libmkl_def.so
>> libmkl_pgi_thread.so
>> libaux_intel64_gfortran.a       libmkl_gf_ilp64.a        
>> libmkl_rt.so
>> libaux_intel64_gnu.a            libmkl_gf_ilp64.so
>> libmkl_scalapack_ilp64.a
>> libaux_intel64_intel.a          libmkl_gf_lp64.a
>> libmkl_scalapack_ilp64.so
>> libmkl_avx.so                   libmkl_gf_lp64.so
>> libmkl_scalapack_lp64.a
>> libmkl_blacs_ilp64.a            libmkl_gnu_thread.a
>> libmkl_scalapack_lp64.so
>> libmkl_blacs_intelmpi_ilp64.a   libmkl_gnu_thread.so     
>> libmkl_sequential.a
>> libmkl_blacs_intelmpi_ilp64.so  libmkl_intel_ilp64.a
>> libmkl_sequential.so
>> libmkl_blacs_intelmpi_lp64.a    libmkl_intel_ilp64.so
>> libmkl_solver_ilp64.a
>> libmkl_blacs_intelmpi_lp64.so   libmkl_intel_lp64.a
>> libmkl_solver_ilp64_sequential.a
>> libmkl_blacs_lp64.a             libmkl_intel_lp64.so
>> libmkl_solver_lp64.a
>> libmkl_blacs_openmpi_ilp64.a    libmkl_intel_sp2dp.a
>> libmkl_solver_lp64_sequential.a
>> libmkl_blacs_openmpi_lp64.a     libmkl_intel_sp2dp.so    
>> libmkl_vml_avx.so
>> libmkl_blacs_sgimpt_ilp64.a     libmkl_intel_thread.a    
>> libmkl_vml_def.so
>> libmkl_blacs_sgimpt_lp64.a      libmkl_intel_thread.so   
>> libmkl_vml_mc2.so
>> libmkl_blas95_ilp64.a           libmkl_lapack95_ilp64.a  
>> libmkl_vml_mc3.so
>> libmkl_blas95_lp64.a            libmkl_lapack95_lp64.a   
>> libmkl_vml_mc.so
>> libmkl_cdft_core.a              libmkl_mc3.so            
>> libmkl_vml_p4n.so
>> libmkl_cdft_core.so             libmkl_mc.so             locale
>>
>> These are the last lines of the configure:
>>
>> The following libraries have been found:
>>   BLAS_LIBS=/opt/espresso-PRACE/phiGEMM/lib/libphigemm.a
>> -lmkl_intel_lp64  -lmkl_intel_thread -lmkl_core
>>   LAPACK_LIBS=
>>   FFT_LIBS=
>>
>> If anyone can help i'd be gratefull
> 
> why do you think there is a problem?
> it looks to me as if MKL *was* found.
> 
> axel.
> 
> 
>>
>> Federico.-
>>
>>
>> _______________________________________________
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>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
> 
> 
> 
> -- 
> Dr. Axel Kohlmeyer
> akohlmey at gmail.com  http://goo.gl/1wk0
> 
> College of Science and Technology
> Temple University, Philadelphia PA, USA.
> 
>