[Wien] Compile WIEN2K_10 on Ubuntu10.04 (AMD64) by INTEL fortran 11.1.072

[Donghui Guo]

Dear Laurence,
Thank you for your quick reply and kind explanation.
I followed your suggestions. The third suggestion resolve my problems. Thank
you!
I tested by TiC and it works fine. The problem is there always a message "


Invalid null command.“ included.

Is there anything I can do?

Thank you!
regards,
Guo





On Thu, Jun 24, 2010 at 9:32 PM, Laurence Marks <L-marks at northwestern.edu>wrote:

> A slightly longer answer than may be needed, for completeness
>
> In some cases the location of the ifort/mkl INCLUDE directories are
> setup by modules that are part of your environment, but not always.
> The location of the include file can be specified one of three ways:
>
> a) By sourcing
> /opt/intel/Compiler/11.1/072/mkl/tools/environment/mklvarsem64t.sh
> as you do (or the appropriate version). Note that at least on one
> cluster I just checked the 072 release does not include the tools
> directory (not sure why). This is better because it sets MKLPATH as
> well, which is useful for static compilation.
>
> b) Manually, by doing (in bash, change for csh)
> export INCLUDE=/opt/intel/Compiler/11.1/072/mkl/include:$INCLUDE
>
> c) By adding a line -I/opt/intel/Compiler/11.1/072/mkl/include in the
> FOPT for the relevant Makefile (by hand, or can be done using
> siteconfig)
>
> In both cases a) and b) doing "echo $INCLUDE" will let you know that it
> worked.
>
> What you have done should have worked; did you remember to source
> .bashrc after you made the changes, or do a fresh login?
>
> 2010/6/24 Donghui Guo <donghuig at gmail.com>:
> > Dear Wien2kers,
> > I am trying to compile newest version of Wien2k_10 on Ubuntu 10.04
> system. I
> > met the problem as "W2kinit_tmp_.F(28): error #5102: Cannot open include
> > file 'mkl_vml.fi'" during compiling. It happened on lapw1/2/3 programs.
> > Here is detail information:
> > 1) OS, processor, and compiler:
> >     Ubuntu 10.04 (AMD64)
> >     AMD Phenom (tm) II X2 545
> >     /opt/intel/Compiler/11.1/072/bin/intel64/ifort
> >     gcc (Ubuntu 4.4.3-4ubuntu5) 4.4.3
> > 2) compile specification
> >     system: I    Linux (Intel ifort 11.1 compiler + mkl )
> >     compiler: for f90
> >                 /opt/intel/Compiler/11.1/072/bin/intel64/ifort
> >                   for C
> >                  gcc
> > 3) compile options
> >     O   Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip
> > -DINTEL_VML -traceback
> >     L   Linker Flags:            $(FOPT)
> > -L/opt/intel/Compiler/11.1/072/mkl/lib/em64t -lguide -lpthread
> >     P   Preprocessor flags       '-DParallel'
> >     R   R_LIB (LAPACK+BLAS):
> > -L/opt/intel/Compiler/11.1/072/mkl/lib/em64t -lmkl_lapack
> -lmkl_intel_lp64
> > -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide
> > Meanwhile, I added two lines as following in ~/.bashrc file:
> >     source /opt/intel/Compiler/11.1/072/bin/ifortvars.sh intel64
> >     source
> > /opt/intel/Compiler/11.1/072/mkl/tools/environment/mklvarsem64t.sh
> > and added two lines as following in /etc/ld.so.conf file
> >     /usr/lib
> >     /usr/lib32
> > and loadconfig
> >
> > After compiled lapw2, I got following message:
> >
> > SRC_lapw0/compile.msg:W2kinit.F(28): error #5102: Cannot open include
> file
> > 'mkl_vml.fi'
> > SRC_lapw0/compile.msg:make[1]: *** [W2kinit.o] Error 1
> > SRC_lapw0/compile.msg:make: *** [seq] Error 2
> > SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open
> include
> > file 'mkl_vml.fi'
> > SRC_lapw1/compile.msg:make[1]: *** [W2kinit.o] Error 1
> > SRC_lapw1/compile.msg:make: *** [real] Error 2
> > SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open
> include
> > file 'mkl_vml.fi'
> > SRC_lapw1/compile.msg:make[1]: *** [W2kinit.o] Error 1
> > SRC_lapw1/compile.msg:make: *** [complex] Error 2
> > SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open
> include
> > file 'mkl_vml.fi'
> > SRC_lapw2/compile.msg:make[1]: *** [W2kinit.o] Error 1
> > SRC_lapw2/compile.msg:make: *** [real] Error 2
> > SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open
> include
> > file 'mkl_vml.fi'
> > SRC_lapw2/compile.msg:make[1]: *** [W2kinit.o] Error 1
> > SRC_lapw2/compile.msg:make: *** [complex] Error 2
> >
> > I looked into the compile.msg and found the problem should be
> > "W2kinit_tmp_.F(28): error #5102: 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/guo/wien2k/SRC_lapw2'
> > make: *** [complex] Error 2"
> >
> > I check the folder and the "mkl_vml.fi" file is surely located in
> > "/opt/intel/Compiler/11.1/072/mkl/include".
> >
> > SO, what can I do to resolve this problem? Any suggestion is welcomed.
> >
> > Thank you in advance.
> > regards,
> > Guo
> >
> >
> >
> >
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
>
>
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Chair, Commission on Electron Crystallography of IUCR
> www.numis.northwestern.edu/
> Electron crystallography is the branch of science that uses electron
> scattering and imaging to study the structure of matter.
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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