[Wien] Compilation problem latest ifort/mkl/Ubuntu

[Gerhard Fecher]

Some rule about the linking were changed wit the latest Intel compilers and MKL,

Please go to the webpage
http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/

this page will tell you the correct linking options for the mkl.

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von ROBERTO LUIS IGLESIAS PASTRANA [roberto at uniovi.es]
Gesendet: Donnerstag, 17. Dezember 2009 11:15
An: WIEN2k Mailing List
Betreff: [Wien] Compilation problem latest ifort/mkl/Ubuntu

Dear all

I am trying to install Wien2k_09.2 on an Intel (R) Core(TM)2 QUAD Q9300 @2.50 GHz computer taht runs Ubuntu 9.10, using ifort  11.1.059 and mkl 10.2.2.025 libraries. I followed mainly Gerhard Fecher's guide (http://www.ghfecher.de/html/bandstructure.html). I added the path to the libraries, i. e.:

/opt/intel/Compiler/11.1/059/lib/intel64
/opt/intel/mkl/10.2.2.025/lib/em64t

to both /etc/ld.so.conf and /etc/ld.so.conf.d/libc.conf and used ldconfig.

I added some lines to my .bashrc file as well:

PATH="/opt/intel/Compiler/11.1/059/bin/intel64:${PATH}"
export PATH
#
MANPATH="/opt/intel/Compiler/11.1/059/man:${MANPATH}"
export MANPATH
#
LD_LIBRARY_PATH="/opt/intel/mkl/10.2.2.025/lib/em64t:$LD_LIBRARY_PATH"
export LD_LIBRARY_PATH
#
INCLUDE="/opt/intel/mkl/10.2.2.025/include:$INCLUDE"
export INCLUDE
#
INTEL_LICENSE_FILE="/opt/intel/licenses"
export INTEL_LICENSE_FILE
#
export IFLPATH=/opt/intel/Compiler/11.1/059/lib/intel64
export MKLPATH=/opt/intel/mkl/10.2.2.025/lib/em64t
export ICCPATH=/opt/intel/Compiler/11.1/059/lib/intel64

Finally, here is my OPTIONS file for WIEN2k compilation:

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
current:FPOPT:$(FOPT)
current:LDFLAGS:$(FOPT) -L/opt/intel/mkl/10.2.2.025/lib/em64t -static
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack -lmkl_core -lmkl_em64t -lguide -lpthread
current:RP_LIBS:-lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -lmkl_em64t -L/opt/local/fftw/lib/ -lfftw_mpi -lfftw $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_

I get compilation errors in all the important directories, including lapw*. Some of them state:

ld: cannot find -lmkl_lapack

which to me is amazing, since that library is of course present in /opt/intel/mkl/10.2.2.025/lib/em64t

I've tried many things, such as using /opt/intel/mkl/10.2.2.025/lib/64 instead or installing the compilers from l_cprof_p_11.1.059.tgz instead of l_cprof_p_11.1.059_intel64.tgz, for instance. Nothing worked.

I've been able to run a proper Wien2k installation in the same computer with Ubuntu 8.10 and 11.0.069 versions of the compilers. I was thinking of going back to that compiler version.

Does anybody know if there is any trouble or fundamental incompatibility in the  Ubuntu 9.10/Compiler 11.1.059/MKL 10.2.2.025/WIEN2k_09.2 combination?

Thank you very much in advance

Yours

Roberto

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