<p>Did you put Wien2k in /proc?</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Dec 9, 2011 1:21 AM, "W Hx" <<a href="mailto:kingslaywhx@yahoo.com">kingslaywhx@yahoo.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div style="color:#000;background-color:#fff;font-family:times new roman,new york,times,serif;font-size:12pt"><div><span>Dear Marks,</span></div><div><span>I have tried and the following is the result. The result seems reasonable. </span></div>
<div><span>P.S.: I tried to compile WIN2K_08 version on the same computer, all are normal and compiled successfully.<br></span></div><div><span><br></span></div>[whx@localhost ~]$ source /opt/intel/mkl/8.0.1/tools/environment/mklvarsem64t.sh<br>
[whx@localhost ~]$ env | grep -e MKL -e INCLUDE<br>INCLUDE=/opt/intel/mkl/8.0.1/include:/opt/intel/mkl/8.0.1/include:<br>[whx@localhost ~]$ ls -l /opt/intel/mkl/8.0.1/include /opt/intel/mkl/8.0.1/include/<a href="http://mkl_vml.fi" target="_blank">mkl_vml.fi</a><br>
-r--r--r--. 1 root root 26666 11月 17 2005 /opt/intel/mkl/8.0.1/include/<a href="http://mkl_vml.fi" target="_blank">mkl_vml.fi</a><br>/opt/intel/mkl/8.0.1/include:<br>总用量 1668<br>-r--r--r--. 1 root root 9750 11月 17 2005 fftw3.h<br>
-r--r--r--. 1 root root 63342
11月 17 2005 mkl_blas.f90<br>-r--r--r--. 1 root root 7118 11月 17 2005 <a href="http://mkl_blas.fi" target="_blank">mkl_blas.fi</a><br>-r--r--r--. 1 root root 36157 11月 17 2005 mkl_blas.h<br>-r--r--r--. 1 root root 36348 11月 17 2005 mkl_cblas.h<br>
-r--r--r--. 1 root root 25614 11月 17 2005 mkl_dfti.f90<br>-r--r--r--. 1 root root 7527 11月 17 2005 mkl_dfti.h<br>-r--r--r--. 1 root root 6651 11月 17 2005 mkl_dss.f77<br>-r--r--r--. 1 root root 9650 11月 17 2005 mkl_dss.f90<br>
-r--r--r--. 1 root root 7577 11月 17 2005 mkl_dss.h<br>-r--r--r--. 1 root root 3603 11月 17 2005 mkl_example.h<br>-r--r--r--. 1 root root 4353 11月 17 2005 mkl_fft.h<br>-r--r--r--. 1 root root 1622 11月 17 2005 <a href="http://mkl.fi" target="_blank">mkl.fi</a><br>
-r--r--r--. 1 root root 1741 11月 17 2005 mkl.h<br>-r--r--r--. 1 root root 38504 11月 17 2005 mkl_interval.f90<br>-r--r--r--. 1 root root 482222 11月 17 2005
mkl_lapack.f90<br>-r--r--r--. 1 root root 254723 11月 17 2005 <a href="http://mkl_lapack.fi" target="_blank">mkl_lapack.fi</a><br>-r--r--r--. 1 root root 367954 11月 17 2005 mkl_lapack.h<br>-r--r--r--. 1 root root 1570 11月 17 2005 mkl_pardiso.f77<br>
-r--r--r--. 1 root root 3110 11月 17 2005 mkl_pardiso.f90<br>-r--r--r--. 1 root root 2176 11月 17 2005 mkl_pardiso.h<br>-r--r--r--. 1 root root 1610 11月 17 2005 <a href="http://mkl_rci.fi" target="_blank">mkl_rci.fi</a><br>
-r--r--r--. 1 root root 2632 11月 17 2005 mkl_rci.h<br>-r--r--r--. 1 root root 1639 11月 17 2005 mkl_solver.f77<br>-r--r--r--. 1 root root 1645 11月 17 2005 mkl_solver.f90<br>-r--r--r--. 1 root root 1681 11月 17 2005 mkl_solver.h<br>
-r--r--r--. 1 root root 12038 11月 17 2005 <a href="http://mkl_spblas.fi" target="_blank">mkl_spblas.fi</a><br>-r--r--r--. 1 root root 10693 11月 17 2005 mkl_spblas.h<br>-r--r--r--. 1 root root 2162 11月 17 2005 mkl_types.h<br>
-r--r--r--. 1 root root 6310 11月 17
2005 mkl_vml_defines.h<br>-r--r--r--. 1 root root 26666 11月 17 2005 <a href="http://mkl_vml.fi" target="_blank">mkl_vml.fi</a><br>-r--r--r--. 1 root root 18500 11月 17 2005 mkl_vml_functions.h<br>-r--r--r--. 1 root root 1590 11月 17 2005 mkl_vml.h<br>
-r--r--r--. 1 root root 2561 11月 17 2005 mkl_vml_types.h<br>-r--r--r--. 1 root root 17217 11月 17 2005 mkl_vsl_defines.h<br>-r--r--r--. 1 root root 57582 11月 17 2005 <a href="http://mkl_vsl.fi" target="_blank">mkl_vsl.fi</a><br>
-r--r--r--. 1 root root 28701 11月 17 2005 mkl_vsl_functions.h<br>-r--r--r--. 1 root root 1535 11月 17 2005 mkl_vsl.h<br>-r--r--r--. 1 root root 34798 11月 17 2005 <a href="http://mkl_vsl_subroutine.fi" target="_blank">mkl_vsl_subroutine.fi</a><br>
-r--r--r--. 1 root root 4939 11月 17 2005 mkl_vsl_types.h<br><br><div><br></div> <div style="font-family:times new roman,new york,times,serif;font-size:12pt"> <div style="font-family:times new roman,new york,times,serif;font-size:12pt">
<font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold">From:</span></b> Laurence Marks <<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>><br> <b><span style="font-weight:bold">To:</span></b> A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>> <br>
<b><span style="font-weight:bold">Sent:</span></b> Thursday, December 8, 2011 11:48 PM<br> <b><span style="font-weight:bold">Subject:</span></b> Re: [Wien] WIEN2k_11 compilation problem(Cannot open include file '<a href="http://mkl_vml.fi" target="_blank">mkl_vml.fi</a>')<br>
</font> <br>
Let's hold on the replacement for the moment as you seem to have the<br>file so something else is going wrong.<br><br>Try<br>source /opt/intel/mkl/8.0.1/tools/environment/mklvarsem64t.sh<br>env | grep -e MKL -e INCLUDE<br>
<br>Then see if INCLUDE is properly set to /opt/intel/mkl/8.0.1/include<br><br>and<br>ls -l /opt/intel/mkl/8.0.1/include /opt/intel/mkl/8.0.1/include/<a href="http://mkl_vml.fi" target="_blank">mkl_vml.fi</a><br><br>to check that you have the correct permissions.<br>
<br>N.B., did you install Wien2k in /proc/3300/cwd ? This is a strange<br>place to put it, and perhaps very dangerous as well as /proc is a<br>system directory -- this might explain some things. A reasonable place<br>is in /opt or /usr/local (assuming that you have root access).<br>
<br>2011/12/8 W Hx <<a href="mailto:kingslaywhx@yahoo.com" target="_blank">kingslaywhx@yahoo.com</a>>:<br>> Dear Marks,<br>> Thank you very much for your quick answer.<br>> I run<br>> find
/opt/intel -name <a href="http://mkl_vml.fi" target="_blank">mkl_vml.fi</a><br>> then<br>> /opt/intel/mkl/8.0.1/include/<a href="http://mkl_vml.fi" target="_blank">mkl_vml.fi</a><br>> I check it and the file is present.<br>
><br>> If you do not have the file it wants, copy W2kinit.F to W2kinit.F_old<br>> and replace it with the attached in SRC_lapw[0-2], SRC_mixer and<br>> SRC_vecpratt. I think this should be safe, but please confirm that<br>
> everything runs.<br>><br>> Do you mean replace the file W2kinit.F in /proc/3300/cwd with W2kinit.F in<br>> SRC_lapw[0-2], SRC_mixer and SRC_vecpratt?<br>><br>> ________________________________<br>> From: Laurence Marks <<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>><br>
> To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>> Sent: Thursday, December 8, 2011 10:55 PM<br>> Subject: Re: [Wien] WIEN2k_11 compilation problem(Cannot open include file<br>
> '<a href="http://mkl_vml.fi" target="_blank">mkl_vml.fi</a>')<br>><br>> Please try<br>><br>> find /opt/intel -name <a href="http://mkl_vml.fi" target="_blank">mkl_vml.fi</a><br>><br>> I think the file is not present on your system, and the call to<br>
> vmlsetmode is not present in your older version of ifort. Checking one<br>> of my computers it looks like it is in cmkl for version 9.1, i.e. at<br>><br>> /opt/intel/cmkl/9.1.023/include/<a href="http://mkl_vml.fi" target="_blank">mkl_vml.fi</a><br>
><br>> If you do not have the file it wants, copy W2kinit.F to W2kinit.F_old<br>> and replace it with the attached in SRC_lapw[0-2], SRC_mixer and<br>> SRC_vecpratt. I think this should be safe, but please confirm that<br>
> everything runs.<br>><br>> Or...update your compiler (but check the many recent emails about<br>> which
release of 12 to use).<br>><br>> 2011/12/8 W Hx <<a href="mailto:kingslaywhx@yahoo.com" target="_blank">kingslaywhx@yahoo.com</a>>:<br>>> Dear users,<br>>><br>>> I tried to compile WIEN2k_11 on my computer(Red Hat Enterprise 6.1), but<br>
>> the<br>>> following error appears:<br>>> W2kinit.F: COMPLEX version extracted<br>>> ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -c<br>>> W2kinit_tmp_.F<br>>> fortcom: Error: W2kinit_tmp_.F, line 28: Cannot open include file<br>
>> '<a href="http://mkl_vml.fi" target="_blank">mkl_vml.fi</a>'<br>>> include '<a href="http://mkl_vml.fi" target="_blank">mkl_vml.fi</a>'<br>>> ---------------^<br>>> compilation aborted for W2kinit_tmp_.F (code 1)<br>
>> make[1]: *** [W2kinit.o] error 1<br>>> make[1]: Leaving directory `/home/whx/Wien2k/SRC_lapw1'<br>>> make: *** [complex] error 2<br>>><br>>> For that I<br>>> source
/opt/intel/mkl/8.0.1/tools/environment/mklvarsem64t.sh<br>>> and recompile, but the same errors appeared. I searched the error in<br>>> mailing-list, there are no other suggestions. I really appreciate any<br>
>> help and advice. If you need additional information on my<br>>> compilation options, please let me know.<br>>><br>>> In addition .bashrc file:<br>>><br>>> PATH="/opt/intel/fce/9.0/bin:$PATH"<br>
>> PATH="/opt/intel/idbe/9.0/bin:$PATH"<br>>> export<br>>> PATH<br>>> #<br>>> LD_LIBRARY_PATH="/opt/intel/fce/9.0/lib:$LD_LIBRARY_PATH"<br>>> LD_LIBRARY_PATH="/opt/intel/mkl/8.0.1/lib/em64t:$LD_LIBRARY_PATH"<br>
>> export<br>>> LD_LIBRARY_PATH<br>>> #<br>>> MANPATH="/opt/intel/fce/9.0/man:${MANPATH}"<br>>> MANPATH="/opt/intel/idbe/9.0/man:${MANPATH}"<br>>> export MANPATH<br>
>> #<br>>>
INCLUDE="/opt/intel/mkl/8.0.1/include":$INCLUDE<br>>> export INCLUDE<br>>> #<br>>> INTEL_LICENSE_FILE="/opt/intel/licenses"<br>>> export INTEL_LICENSE_FILE<br>>><br>>><br>
>> _______________________________________________<br>>> Wien mailing list<br>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>><br>><br>><br>><br>> --<br>> Professor Laurence Marks<br>> Department of Materials Science and Engineering<br>> Northwestern University<br>> <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
> "Research is to see what everybody else has seen, and to think what<br>> nobody else has thought"<br>> Albert Szent-Gyorgi<br>><br>>
_______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
><br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
><br><br><br><br>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see
what everybody else has seen, and to think what<br>nobody else has thought"<br>Albert Szent-Gyorgi<br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
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<br></blockquote></div>