[Wien] Compilation problem latest ifort/mkl/Ubuntu

[Gerhard Fecher]

The professional version of 11.1 that includes the MKL works well and is fast,
I do not have any problems in compiling or running Wien2k (9.2 or older)
however, I figured out that it is sometimes very helpful to read the release notes and the manuals.

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 Roger E. Rink [rrink at ameslab.gov]
Gesendet: Donnerstag, 17. Dezember 2009 14:17
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Compilation problem latest ifort/mkl/Ubuntu

All I can recommend is to go back to an 11.0 intel compiler.  I've spent
several weeks trying to get the 11.1 to work with no luck.  Your
problems sound similar to the ones I was having (not finding the
library) and the only fix was to backstep.  This was with a Red Hat
Enterprise Linux 64bit install. Currently running with the 11.0.084
ifort and icc compilers.

Roger

ROBERTO LUIS IGLESIAS PASTRANA wrote:
> 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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