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

[Laurence Marks]

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
>
>
>
>
>
>
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>
>



-- 
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.