[Wien] Compilation problem latest ifort/mkl/Ubuntu

Thu Dec 17 19:35:43 CET 2009

Dear Gerhard and Roger, dear all

Before attempting to go back to the 11.0 
compiler, I tried as Gerhard suggested and follow 
the recommendations of the mkl  advisor.

I get no errors for some scripts, as lapw0, for 
which I previously did. However, new compilation 
errors appear for others, ssuch as lapw1/2. An 
excerpt from those can be seen below:

bandv1.o: In function `bandv1_':
bandv1.f:(.text+0xbc1): undefined reference to `dlarnv_'
calkpt.o: In function `calkpt_':
calkpt_tmp_.F:(.text+0x6e2): undefined reference to `dswap_'
dblr2k.o: In function `dblr2k_':
dblr2k.f:(.text+0x72): undefined reference to `dsyr2k_'
dblr2k.f:(.text+0xf5): undefined reference to `dgemm_'
dblr2k.f:(.text+0x16d): undefined reference to `dgemm_'
dgeqrl.o: In function `dgeqrl_':
dgeqrl.f:(.text+0x6f): undefined reference to `lsame_'
dgeqrl.f:(.text+0x173): undefined reference to `dlarf_'
dgeqrl.f:(.text+0x2c2): undefined reference to `dlarf_'
..............................................................................................

Or:

.....................................................................................................
lapack2.o: In function `dorm2r_':
lapack2.f:(.text+0x283cc): undefined reference to `dgemv_'
lapack2.f:(.text+0x2842b): undefined reference to `dger_'
lapack2.f:(.text+0x28489): undefined reference to `dgemv_'
lapack2.f:(.text+0x284e8): undefined reference to `dger_'
lapack2.o: In function `dorml2_':
lapack2.f:(.text+0x2895f): undefined reference to `dgemv_'
lapack2.f:(.text+0x289bc): undefined reference to `dger_'
lapack2.f:(.text+0x28a18): undefined reference to `dgemv_'
lapack2.f:(.text+0x28a77): undefined reference to `dger_'
......................................................................................................

Perhaps it's a dummy thing, but I followed 
exactly the suggestions given in the mkl advisor 
web page, and thus, my options file reads now:

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
current:FPOPT:$(FOPT)
current:LDFLAGS:-L/opt/intel/mkl/10.2.2.025/lib/em64t/ -static
current:DPARALLEL:'-DParallel'
current:R_LIBS:-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_solver_ilp64.a 
-Wl,--start-group 
-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_intel_ilp64.a 
-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_intel_thread.a 
-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_core.a 
-Wl,--end-group -openmp -lpthread
current:RP_LIBS:-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_solver_ilp64.a 
-Wl,--start-group 
-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_intel_ilp64.a 
-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_intel_thread.a 
-L/opt/intel/mkl/10.2.2.025/lib/em64t/libmkl_core.a 
-Wl,--end-group -openmp -lpthread
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_

I would greatly welcome any suggestions on this matter. Thanks a lot in advance

Cheers

Roberto

At 16:16 17/12/2009, you wrote:
>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
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Roberto Iglesias Pastrana
Departamento de Física
Universidad de Oviedo
C/ Calvo Sotelo, s/n 33007 Oviedo
Tel.: +34 985102898
         +34 985458136
         +34 985186456
Fax: +34 985103324
e-mail: roberto at uniovi.es

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