[Wien] How to do Site Configuration In Ubuntu 12.04

vishal jain vjain045 at gmail.com
Fri Apr 5 05:52:05 CEST 2013

Dear Sir

I found error on compiling (R=Compile and Recompile)
SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [module.o] Error 127
SRC_structeditor/SRC_readwrite/compile.msg:make: *** [module.o] Error 127
SRC_structeditor/SRC_struct2mol/compile.msg:make: *** [reallocate.o] Error
SRC_structeditor/SRC_structgen/compile.msg:make: *** [module.o] Error 127

In site configration i choose following comands
S specify a system I choose I(ifort + MKL because i have installed
l_mkl_11.0.2.146 and l_fcompxe_2013.3.163)
C i choose ifort + cc
O shown below how to define path

   *                        W I E N                        *
   *                  site configuration                   *

      Last configuration: Fri Apr 5 09:14:26 IST 2013
                      Wien Version: WIEN2k_12.1 (Release 22/7/2012)
                      System: linuxifc

      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

  Selection: O

   *  Specify compiler options  *

PLEASE NOTE: Best performance can be obtained with processor specific
Very important for speed-up is a optimized BLAS (like mkl, essl, ..),
or at least the GOTO- or ATLAS-BLAS instead of the simple "-lblas_lapw"

For more info see  http://www.wien2k.at/reg_user/faq
searching ....
 I could not find the mkl-library because MKLROOT is not defined.
 Please check whether mkl is installed at all and where
 (mkl is included in new ifort versions, see www.intel.com )
 Without mkl you should install the GOTO-blas or you must use the blas_lapw
 library (performance loss)
Hit Enter to continue
Since intel changes the name of the mkl-libraries from version to version,
you may find the linking options for the most recent ifort version at

Recommended options for system linuxifc are:
     Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback
     Linker Flags:            $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
     Preprocessor flags:      '-DParallel'
     R_LIB (LAPACK+BLAS):     -lmkl_lapack95_lp64 -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core -openmp -lpthread

Current settings:
 O   Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback
 L   Linker Flags:            $(FOPT) -pthread -static
 P   Preprocessor flags       '-DParallel'
 R   R_LIB (LAPACK+BLAS):     -lmkl_lapack95_ia32 -lmkl_intel_ia32
-lmkl_intel_thread -lmkl_core -openmp -lpthread

 S   Save and Quit
 Q   Quit abandon changes

     To change an item select option.

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