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

Fri Dec 9 15:19:01 CET 2011

Your compiler should understand "INCLUDE", but obviously does not for
some reason. This is not a problem with Wien2k, rather with something
else in your system.

Add "-I$(INCLUDE)" to your compilation options for Wien2k, or
"-I/opt/intel/mkl/8.0.1/include". You can either do this using
.siteconfig or add it to FOPT in the Makefile for the directories I
mentioned in an earlier email. This will force it to know the file. If
this does not work the only thing left is that you do not have
permissions.

2011/12/9 W Hx <kingslaywhx at yahoo.com>:
> 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
>

-- 
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