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

Fri Dec 9 10:20:30 CET 2011

Did you put Wien2k in /proc?

---------------------------
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
 On Dec 9, 2011 1:21 AM, "W Hx" <kingslaywhx at yahoo.com> wrote:

> Dear Marks,
> I have tried and the following is the result. The result seems reasonable.
> P.S.: I tried to compile WIN2K_08 version on the same computer, all are
> normal and compiled successfully.
>
> [whx at localhost ~]$ source
> /opt/intel/mkl/8.0.1/tools/environment/mklvarsem64t.sh
> [whx at localhost ~]$ env | grep -e MKL -e INCLUDE
> INCLUDE=/opt/intel/mkl/8.0.1/include:/opt/intel/mkl/8.0.1/include:
> [whx at localhost ~]$ ls -l /opt/intel/mkl/8.0.1/include
> /opt/intel/mkl/8.0.1/include/mkl_vml.fi
> -r--r--r--. 1 root root 26666 11月 17 2005 /opt/intel/mkl/8.0.1/include/
> mkl_vml.fi
> /opt/intel/mkl/8.0.1/include:
> 总用量 1668
> -r--r--r--. 1 root root   9750 11月 17 2005 fftw3.h
> -r--r--r--. 1 root root  63342 11月 17 2005 mkl_blas.f90
> -r--r--r--. 1 root root   7118 11月 17 2005 mkl_blas.fi
> -r--r--r--. 1 root root  36157 11月 17 2005 mkl_blas.h
> -r--r--r--. 1 root root  36348 11月 17 2005 mkl_cblas.h
> -r--r--r--. 1 root root  25614 11月 17 2005 mkl_dfti.f90
> -r--r--r--. 1 root root   7527 11月 17 2005 mkl_dfti.h
> -r--r--r--. 1 root root   6651 11月 17 2005 mkl_dss.f77
> -r--r--r--. 1 root root   9650 11月 17 2005 mkl_dss.f90
> -r--r--r--. 1 root root   7577 11月 17 2005 mkl_dss.h
> -r--r--r--. 1 root root   3603 11月 17 2005 mkl_example.h
> -r--r--r--. 1 root root   4353 11月 17 2005 mkl_fft.h
> -r--r--r--. 1 root root   1622 11月 17 2005 mkl.fi
> -r--r--r--. 1 root root   1741 11月 17 2005 mkl.h
> -r--r--r--. 1 root root  38504 11月 17 2005 mkl_interval.f90
> -r--r--r--. 1 root root 482222 11月 17 2005 mkl_lapack.f90
> -r--r--r--. 1 root root 254723 11月 17 2005 mkl_lapack.fi
> -r--r--r--. 1 root root 367954 11月 17 2005 mkl_lapack.h
> -r--r--r--. 1 root root   1570 11月 17 2005 mkl_pardiso.f77
> -r--r--r--. 1 root root   3110 11月 17 2005 mkl_pardiso.f90
> -r--r--r--. 1 root root   2176 11月 17 2005 mkl_pardiso.h
> -r--r--r--. 1 root root   1610 11月 17 2005 mkl_rci.fi
> -r--r--r--. 1 root root   2632 11月 17 2005 mkl_rci.h
> -r--r--r--. 1 root root   1639 11月 17 2005 mkl_solver.f77
> -r--r--r--. 1 root root   1645 11月 17 2005 mkl_solver.f90
> -r--r--r--. 1 root root   1681 11月 17 2005 mkl_solver.h
> -r--r--r--. 1 root root  12038 11月 17 2005 mkl_spblas.fi
> -r--r--r--. 1 root root  10693 11月 17 2005 mkl_spblas.h
> -r--r--r--. 1 root root   2162 11月 17 2005 mkl_types.h
> -r--r--r--. 1 root root   6310 11月 17 2005 mkl_vml_defines.h
> -r--r--r--. 1 root root  26666 11月 17 2005 mkl_vml.fi
> -r--r--r--. 1 root root  18500 11月 17 2005 mkl_vml_functions.h
> -r--r--r--. 1 root root   1590 11月 17 2005 mkl_vml.h
> -r--r--r--. 1 root root   2561 11月 17 2005 mkl_vml_types.h
> -r--r--r--. 1 root root  17217 11月 17 2005 mkl_vsl_defines.h
> -r--r--r--. 1 root root  57582 11月 17 2005 mkl_vsl.fi
> -r--r--r--. 1 root root  28701 11月 17 2005 mkl_vsl_functions.h
> -r--r--r--. 1 root root   1535 11月 17 2005 mkl_vsl.h
> -r--r--r--. 1 root root  34798 11月 17 2005 mkl_vsl_subroutine.fi
> -r--r--r--. 1 root root   4939 11月 17 2005 mkl_vsl_types.h
>
>
>   ------------------------------
> *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 11:48 PM
> *Subject:* Re: [Wien] WIEN2k_11 compilation problem(Cannot open include
> file 'mkl_vml.fi')
>
> 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
> >
> >
> >
> > _______________________________________________
> > 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
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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