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

[Laurence Marks]

Let's hold on the replacement for the moment as you seem to have the
file so something else is going wrong.

Try
source /opt/intel/mkl/8.0.1/tools/environment/mklvarsem64t.sh
env | grep -e MKL -e INCLUDE

Then see if INCLUDE is properly set to /opt/intel/mkl/8.0.1/include

and
ls -l /opt/intel/mkl/8.0.1/include /opt/intel/mkl/8.0.1/include/mkl_vml.fi

to check that you have the correct permissions.

N.B., did you install Wien2k in  /proc/3300/cwd ? This is a strange
place to put it, and perhaps very dangerous as well as /proc is a
system directory -- this might explain some things. A reasonable place
is in /opt or /usr/local (assuming that you have root access).

2011/12/8 W Hx <kingslaywhx at yahoo.com>:
> Dear Marks,
> Thank you very much for your quick answer.
> I run
> find /opt/intel -name mkl_vml.fi
> then
> /opt/intel/mkl/8.0.1/include/mkl_vml.fi
> I check it and the file is present.
>
> 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.
>
> Do you mean replace the file W2kinit.F in /proc/3300/cwd with W2kinit.F in
> SRC_lapw[0-2], SRC_mixer and SRC_vecpratt?
>
> ________________________________
> From: Laurence Marks <L-marks at northwestern.edu>
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Sent: Thursday, December 8, 2011 10:55 PM
> Subject: Re: [Wien] WIEN2k_11 compilation problem(Cannot open include file
> 'mkl_vml.fi')
>
> 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
>
> /opt/intel/cmkl/9.1.023/include/mkl_vml.fi
>
> 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
>>  PATH
>> #
>> 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
>>  LD_LIBRARY_PATH
>> #
>> 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"
>> export INTEL_LICENSE_FILE
>>
>>
>> _______________________________________________
>> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> _______________________________________________
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>



-- 
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