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? 17 2005 /opt/intel/mkl/8.0.1/include/ > mkl_vml.fi > /opt/intel/mkl/8.0.1/include: > ??? 1668 > -r--r--r--. 1 root root 9750 11? 17 2005 fftw3.h > -r--r--r--. 1 root root 63342 11? 17 2005 mkl_blas.f90 > -r--r--r--. 1 root root 7118 11? 17 2005 mkl_blas.fi > -r--r--r--. 1 root root 36157 11? 17 2005 mkl_blas.h > -r--r--r--. 1 root root 36348 11? 17 2005 mkl_cblas.h > -r--r--r--. 1 root root 25614 11? 17 2005 mkl_dfti.f90 > -r--r--r--. 1 root root 7527 11? 17 2005 mkl_dfti.h > -r--r--r--. 1 root root 6651 11? 17 2005 mkl_dss.f77 > -r--r--r--. 1 root root 9650 11? 17 2005 mkl_dss.f90 > -r--r--r--. 1 root root 7577 11? 17 2005 mkl_dss.h > -r--r--r--. 1 root root 3603 11? 17 2005 mkl_example.h > -r--r--r--. 1 root root 4353 11? 17 2005 mkl_fft.h > -r--r--r--. 1 root root 1622 11? 17 2005 mkl.fi > -r--r--r--. 1 root root 1741 11? 17 2005 mkl.h > -r--r--r--. 1 root root 38504 11? 17 2005 mkl_interval.f90 > -r--r--r--. 1 root root 482222 11? 17 2005 mkl_lapack.f90 > -r--r--r--. 1 root root 254723 11? 17 2005 mkl_lapack.fi > -r--r--r--. 1 root root 367954 11? 17 2005 mkl_lapack.h > -r--r--r--. 1 root root 1570 11? 17 2005 mkl_pardiso.f77 > -r--r--r--. 1 root root 3110 11? 17 2005 mkl_pardiso.f90 > -r--r--r--. 1 root root 2176 11? 17 2005 mkl_pardiso.h > -r--r--r--. 1 root root 1610 11? 17 2005 mkl_rci.fi > -r--r--r--. 1 root root 2632 11? 17 2005 mkl_rci.h > -r--r--r--. 1 root root 1639 11? 17 2005 mkl_solver.f77 > -r--r--r--. 1 root root 1645 11? 17 2005 mkl_solver.f90 > -r--r--r--. 1 root root 1681 11? 17 2005 mkl_solver.h > -r--r--r--. 1 root root 12038 11? 17 2005 mkl_spblas.fi > -r--r--r--. 1 root root 10693 11? 17 2005 mkl_spblas.h > -r--r--r--. 1 root root 2162 11? 17 2005 mkl_types.h > -r--r--r--. 1 root root 6310 11? 17 2005 mkl_vml_defines.h > -r--r--r--. 1 root root 26666 11? 17 2005 mkl_vml.fi > -r--r--r--. 1 root root 18500 11? 17 2005 mkl_vml_functions.h > -r--r--r--. 1 root root 1590 11? 17 2005 mkl_vml.h > -r--r--r--. 1 root root 2561 11? 17 2005 mkl_vml_types.h > -r--r--r--. 1 root root 17217 11? 17 2005 mkl_vsl_defines.h > -r--r--r--. 1 root root 57582 11? 17 2005 mkl_vsl.fi > -r--r--r--. 1 root root 28701 11? 17 2005 mkl_vsl_functions.h > -r--r--r--. 1 root root 1535 11? 17 2005 mkl_vsl.h > -r--r--r--. 1 root root 34798 11? 17 2005 mkl_vsl_subroutine.fi > -r--r--r--. 1 root root 4939 11? 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 > > -------------- next part -------------- An HTML attachment was scrubbed... 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