[Wien] instaling wien2k

Gavin Abo gsabo at crimson.ua.edu
Sat Dec 17 17:35:23 CET 2011

Hi Zhara,

It seems you did not receive the email I sent you off the list (on Dec. 
1).  In that email, I suggested the following:

1) Use " I    Linux (Intel ifort 12.0 compiler + mkl )" for 
"l_fcompxe_ia32_2011.4.191" or "l_fcompxe_ia32_2011.7.256" not "K1   
Linux (Intel ifort 11.1 compiler + mkl )".

2) For systems with AMD processors, download from the Intel website 
(usually, the license file is received by email and the link to the 
Intel download website for your account is provided in that email) and 
install "l_fcompxe_ia32_2011.7.256".

If your system has Intel processors, install and use 
"l_fcompxe_ia32_2011.3.174" instead.

Wien2k may not run correctly if you use version 
"l_fcompxe_ia32_2011.4.191" of the Fortran compiler.

3) Did you source compilervars.sh in your .bashrc (or execute 
compilervars.sh) to set the environmental variables for the compiler in 
a terminal before running the Wien2k setup?

You should have added the following line to .bashrc (note: if the 
terminal reports an error, then you may have to adjust something in the 
source line).

For l_fcompxe_ia32_2011.3.174,

source /opt/intel/composerxe-2011/bin/compilervars.sh ia32

For l_fcompxe_ia32_2011.7.256,

source /opt/intel/composer_xe_2011_sp1.7.256/bin/compilervars.sh ia32

4) Regarding "specify compiler options", first try using the default 
ones that Wien2k setup recommends.  If that don't work, try what is 
recommend by Intel's link advisor for your system:


5) Probably using Centos5.3 for ifort 12.x and Wien2k is okay, but it is 
noted that the ifort 12.x compiler does not seem to be supported by 
Intel for this operating system.

See "System Requirements" section of each release note for supported 
operating systems by the compiler:


Kind Regards,


On 12/17/2011 5:28 AM, Zahra Talebi wrote:
> hi all
> I am a new user and I tried to instal wien2k. and I got some errors at 
> the end.
> my computer have centos5.3, and my compiler is 
> l_fcompxe_ia32_2011.4.191 and mysystem is 32bit
> I think my problem started in these two parts.
> in the beging of Wien2k instalation we will have such a menu
>       S   specify a system
>       C   specify compiler
>       O   specify compiler options, BLAS and LAPACK
>       P   configure Parallel execution
>       D   Dimension Parameters
>       R   Compile/Recompile
>       U   Update a package
>       L   Perl path (if not in /usr/bin/perl)
>       Q   Quit
> by typing s we will have this
>      I    Linux (Intel ifort 12.0 compiler + mkl )
>      J    Linux (Intel ifort 9 or 10 compiler + mkl 9.0 )
>      K    Linux (Intel ifort 11.0 compiler + mkl )
>      K1   Linux (Intel ifort 11.1 compiler + mkl )
>      A    AIX
>      V    Linux (gfortran compiler + gotolib)
>      G    GENERIC (should work on any platform)
>      D    DEC
>      H    HP
>      L    Linux (PGI compiler)
>      P    Linux (Pathscale compiler)
>      W    Linux (G95 compiler + gotolib)
>      S    SGI (Origin)
>      U    SUN
>      N    NEC
>      L1   Linux (Lahey LF97 compiler)
>      M    Mac   (mac g4 + absoft compiler)
>      S1   SGI Altix 350/3000 with Intel 7.1 compiler)
>      Q   Quit
> but we couldn`t find out compuler among them, so we just typed K1 and 
> click enter.
>   after coming back to the main menu by typing o to specify compiler 
> options, BLAS and LAPACK again we have a problem and I don`t know how 
> to edit these recommended options which match to my computer.
> Recommended options for system linuxif111 are:
>      Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip 
> -DINTEL_VML -traceback
>      Linker Flags:            $(FOPT) 
> -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t -pthread
>      Preprocessor flags:      '-DParallel'
>      R_LIB (LAPACK+BLAS):     -lmkl_lapack -lmkl_intel_lp64 
> -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide
> I think the errores that I got at the end of instalation are caused 
> with giving the wrong information in these two steps.  if any body can 
> help me specially about editing the secound part please let me know.
> thanks so much
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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