<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div style="RIGHT: auto"><SPAN style="RIGHT: auto">I changed th<VAR id=yui-ie-cursor></VAR>e compiler to new version 11.1, and compiled WIEN2K_11 successfully.<VAR id=yui-ie-cursor></VAR><BR style="RIGHT: auto" class=yui-cursor></SPAN></div>
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<DIV style="BORDER-BOTTOM: #ccc 1px solid; BORDER-LEFT: #ccc 1px solid; PADDING-BOTTOM: 0px; LINE-HEIGHT: 0; MARGIN: 5px 0px; PADDING-LEFT: 0px; PADDING-RIGHT: 0px; HEIGHT: 0px; FONT-SIZE: 0px; BORDER-TOP: #ccc 1px solid; BORDER-RIGHT: #ccc 1px solid; PADDING-TOP: 0px" class=hr readonly="true" contenteditable="false"></DIV><B><SPAN style="FONT-WEIGHT: bold">From:</SPAN></B> W Hx <kingslaywhx@yahoo.com><BR><B><SPAN style="FONT-WEIGHT: bold">To:</SPAN></B> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <BR><B><SPAN style="FONT-WEIGHT: bold">Sent:</SPAN></B> Friday, December 9, 2011 10:59 PM<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> Re: [Wien] WIEN2k_11 compilation problem(Cannot open include file 'mkl_vml.fi')<BR></FONT><BR>
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<DIV><SPAN>Dear Marks,</SPAN></DIV>
<DIV><SPAN>I have tried but all are the same. I will use the new version of compiler and try again. If it works i will report. </SPAN></DIV>
<DIV><SPAN>Thank you very much. </SPAN></DIV>
<DIV><SPAN>If someone else have met the same problem and resolved it, please tell me. Thanks.<VAR id=yiv434304004yui-ie-cursor></VAR></SPAN></DIV>
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<DIV style="BORDER-BOTTOM: #ccc 1px solid; BORDER-LEFT: #ccc 1px solid; PADDING-BOTTOM: 0px; LINE-HEIGHT: 0; MARGIN: 5px 0px; PADDING-LEFT: 0px; PADDING-RIGHT: 0px; HEIGHT: 0px; FONT-SIZE: 0px; BORDER-TOP: #ccc 1px solid; BORDER-RIGHT: #ccc 1px solid; PADDING-TOP: 0px" class=yiv434304004hr></DIV><B><SPAN style="FONT-WEIGHT: bold">From:</SPAN></B> Laurence Marks <L-marks@northwestern.edu><BR><B><SPAN style="FONT-WEIGHT: bold">To:</SPAN></B> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <BR><B><SPAN style="FONT-WEIGHT: bold">Sent:</SPAN></B> Friday, December 9, 2011 10:19 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>Your compiler should understand "INCLUDE", but obviously does not for<BR>some reason. This is not a problem with Wien2k, rather with something<BR>else in
your system.<BR><BR>Add "-I$(INCLUDE)" to your compilation options for Wien2k, or<BR>"-I/opt/intel/mkl/8.0.1/include". You can either do this using<BR>.siteconfig or add it to FOPT in the Makefile for the directories I<BR>mentioned in an earlier email. This will force it to know the file. If<BR>this does not work the only thing left is that you do not have<BR>permissions.<BR><BR>2011/12/9 W Hx <<A href="mailto:kingslaywhx@yahoo.com" rel=nofollow target=_blank ymailto="mailto:kingslaywhx@yahoo.com">kingslaywhx@yahoo.com</A>>:<BR>> Dear Marks,<BR>> I have tried and the following is the result. The result seems reasonable.<BR>> P.S.: I tried to compile WIN2K_08 version on the same computer, all are<BR>> normal and compiled successfully.<BR>><BR>> [whx@localhost ~]$ source<BR>> /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<BR>> /opt/intel/mkl/8.0.1/include/mkl_vml.fi<BR>> -r--r--r--. 1 root root 26666 11月 17 2005<BR>> /opt/intel/mkl/8.0.1/include/mkl_vml.fi<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 mkl_vml.fi<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>><BR>> ________________________________<BR>> From: Laurence Marks <<A href="mailto:L-marks@northwestern.edu" rel=nofollow target=_blank
ymailto="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</A>><BR>> To: A Mailing list for WIEN2k users <<A href="mailto:wien@zeus.theochem.tuwien.ac.at" rel=nofollow target=_blank ymailto="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</A>><BR>> Sent: Thursday, December 8, 2011 11:48 PM<BR>><BR>> Subject: Re: [Wien] WIEN2k_11 compilation problem(Cannot open include file<BR>> 'mkl_vml.fi')<BR>><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/mkl_vml.fi<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" rel=nofollow target=_blank ymailto="mailto:kingslaywhx@yahoo.com">kingslaywhx@yahoo.com</A>>:<BR>>> Dear Marks,<BR>>> Thank you very much for your quick answer.<BR>>> I run<BR>>> find /opt/intel -name mkl_vml.fi<BR>>> then<BR>>> /opt/intel/mkl/8.0.1/include/mkl_vml.fi<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" rel=nofollow target=_blank ymailto="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</A>><BR>>> To: A Mailing list for WIEN2k users <<A href="mailto:wien@zeus.theochem.tuwien.ac.at" rel=nofollow target=_blank ymailto="mailto:wien@zeus.theochem.tuwien.ac.at">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>>> 'mkl_vml.fi')<BR>>><BR>>> Please try<BR>>><BR>>> find /opt/intel -name mkl_vml.fi<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/mkl_vml.fi<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" rel=nofollow target=_blank ymailto="mailto:kingslaywhx@yahoo.com">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>>>> 'mkl_vml.fi'<BR>>>> include 'mkl_vml.fi'<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" rel=nofollow target=_blank ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A><BR>>>> <A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel=nofollow 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>>> www.numis.northwestern.edu 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" rel=nofollow target=_blank ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A><BR>>> <A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel=nofollow 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" rel=nofollow target=_blank ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A><BR>>> <A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel=nofollow 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>> www.numis.northwestern.edu 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" rel=nofollow target=_blank ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A><BR>> <A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel=nofollow 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" rel=nofollow target=_blank
ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A><BR>> <A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel=nofollow 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>www.numis.northwestern.edu 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" rel=nofollow target=_blank ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A><BR><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel=nofollow
target=_blank>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR><BR><BR></DIV></DIV></DIV></DIV></DIV><BR>_______________________________________________<BR>Wien mailing list<BR><A href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">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></DIV></DIV></div></body></html>