[Wien] WIEN2k_11 compilation problem(Cannot open include file 'mkl_vml.fi')

Laurence Marks L-marks at northwestern.edu
Thu Dec 8 15:55:09 CET 2011

Please try

find /opt/intel -name mkl_vml.fi

I think the file is not present on your system, and the call to
vmlsetmode is not present in your older version of ifort. Checking one
of my computers it looks like it is in cmkl for version 9.1, i.e. at


If you do not have the file it wants, copy W2kinit.F to W2kinit.F_old
and replace it with the attached in SRC_lapw[0-2], SRC_mixer and
SRC_vecpratt. I think this should be safe, but please confirm that
everything runs.

Or...update your compiler (but check the many recent emails about
which release of 12 to use).

2011/12/8 W Hx <kingslaywhx at yahoo.com>:
> Dear users,
> I tried to compile WIEN2k_11 on my computer(Red Hat Enterprise 6.1), but the
> following error appears:
> W2kinit.F: COMPLEX version extracted
> ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -c
> W2kinit_tmp_.F
> fortcom: Error: W2kinit_tmp_.F, line 28: Cannot open include file
> 'mkl_vml.fi'
>        include 'mkl_vml.fi'
> ---------------^
> compilation aborted for W2kinit_tmp_.F (code 1)
> make[1]: *** [W2kinit.o] error 1
> make[1]: Leaving directory `/home/whx/Wien2k/SRC_lapw1'
> make: *** [complex] error 2
> For that I
> source /opt/intel/mkl/8.0.1/tools/environment/mklvarsem64t.sh
> and recompile, but the same errors appeared. I searched the error in
> mailing-list, there are no other suggestions. I really appreciate any
>  help and advice. If you need additional information on my
> compilation options, please let me know.
> In addition .bashrc file:
> PATH="/opt/intel/fce/9.0/bin:$PATH"
> PATH="/opt/intel/idbe/9.0/bin:$PATH"
> export
> #
> LD_LIBRARY_PATH="/opt/intel/fce/9.0/lib:$LD_LIBRARY_PATH"
> LD_LIBRARY_PATH="/opt/intel/mkl/8.0.1/lib/em64t:$LD_LIBRARY_PATH"
> export
> #
> MANPATH="/opt/intel/fce/9.0/man:${MANPATH}"
> MANPATH="/opt/intel/idbe/9.0/man:${MANPATH}"
> export MANPATH
> #
> INCLUDE="/opt/intel/mkl/8.0.1/include":$INCLUDE
> export INCLUDE
> #
> INTEL_LICENSE_FILE="/opt/intel/licenses"
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
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