[Wien] How to do Site Configuration In Ubuntu 12.04

vishal jain vjain045 at gmail.com
Fri Apr 5 09:56:50 CEST 2013


Dear Sir

Thank you sir as you suggest i have done now i'm getting


nrl at nrl-Vostro-220s-Series:~$ cd WIEN2k
nrl at nrl-Vostro-220s-Series:~/WIEN2k$ ./siteconfig_lapw

   *********************************************************
   *                        W I E N                        *
   *                  site configuration                   *
   *********************************************************

      Last configuration: Fri Apr 5 13:09:11 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
options.
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 ....
You have the following mkl libraries in
/home/nrl/intel/composer_xe_2013.3.163/mkl :
/home/nrl/intel/composer_xe_2013.3.163/mkl/lib/ia32/libmkl_gf.so
/home/nrl/intel/composer_xe_2013.3.163/mkl/lib/ia32/libmkl_blas95.a
/home/nrl/intel/composer_xe_2013.3.163/mkl/lib/ia32/libmkl_vml_p4p.so
.
.
.

http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/

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)
-pthread
     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) -L/opt/intel/composerxe/mkl/lib/ia32
-pthread
 P   Preprocessor flags       '-DParallel'
 R   R_LIB (LAPACK+BLAS):     lmkl_lapack95 -lmkl_intel -lmkl_intel_thread
-lmkl_core -openmp -lpthread

 S   Save and Quit
 Q   Quit abandon changes

     To change an item select option.

Selection:
--------------------

After i select R (compile all) than getting these errors


/lib/ia32 -pthread lmkl_lapack95 -lmkl_intel -lmkl_intel_thread -lmkl_core
-openmp -lpthread
ifort: error #10236: File not found:  'lmkl_lapack95'
make[1]: *** [filtvec] Error 1
make[1]: Leaving directory `/home/nrl/WIEN2k/SRC_filtvec'
make: *** [real] Error 2




On Fri, Apr 5, 2013 at 11:15 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> You say: "I have installed ifort + mkl"
>
> Where did you install it ??? (in which directory) ???
> It seems, siteconfig cannot find it in the default /opt/intel/.... path
>
> Once you know, where it is, change into the installation directory and look
> for the configuration script   compilervars.sh.  Find out the complete
> pathname
> and put a line as suggested previously into ~/.bashrc
>
> source "your-path"/compilervars.sh intel64
>
> then logout/login again and check:
>
> which ifort
> echo $MKLROOT
>
>
>
>
>
> Am 05.04.2013 06:47, schrieb vishal jain:
>
>> I do as you mention but observed same error
>>
>> SRC_sumhfpara/compile.msg:**make: *** [complex] Error 2
>> SRC_sumpara/compile.msg:make: *** [errclr.o] Error 127
>> SRC_supercell/compile.msg:**make: *** [supercell.o] Error 127
>> SRC_symmetry/compile.msg:make: *** [symmetry.o] Error 127
>> SRC_symmetso/compile.msg:make: *** [symmetso.o] Error 127
>> SRC_telnes3/compile.msg:make: *** [modules.o] Error 127
>> SRC_tetra/compile.msg:make: *** [reallocate.o] Error 127
>> SRC_trig/compile.msg:make: *** [rhomb_in5.o] Error 127
>> SRC_txspec/compile.msg:make: *** [reallocate.o] Error 127
>> SRC_vecpratt/compile.msg:make[**1]: *** [vecpratt.o] Error 127
>> SRC_vecpratt/compile.msg:make: *** [real] Error 2
>> SRC_vecpratt/compile.msg:make[**1]: *** [vecpratt.o] Error 127
>> SRC_vecpratt/compile.msg:make: *** [complex] Error 2
>> 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 127
>> SRC_structeditor/SRC_**structgen/compile.msg:make: *** [module.o] Error
>> 127
>>
>>
>>
>> in  P   configure Parallel execution i choose
>>
>>     ************************************
>>     *  Configure parallel execution  *
>>     ************************************
>>
>>     These options are stored in   parallel_options  of WIENROOT
>>     You can change them later also manually.
>>
>>     Do you use ONLY a shared memory parallel architecture (ONE single
>> multi-core
>>     node)  ?
>>
>>
>>     On shared memory system it is normally better to start jobs in the
>>     background rather than using remote commands. If you select a shared
>> memory
>>     system WIEN will by default not use remote shell commands
>>     (USE_REMOTE and MPI_REMOTE = 0 in parallel_options)
>>     and set the default granularity to 1.
>>
>>     You still can override this default granularity in your .machines
>> file.
>>
>>     You may also set a specific TASKSET command to bind your executables
>>     to a specific core on multicore machines.
>>    Shared Memory Architecture? (y/n):y
>>    Do you know/need a command to bind your jobs to specific nodes ?
>>    (like taskset -c). Enter N / your_specific_command: n
>>    On most mpi-2 versions, it is better to start an mpijob on the
>> original machine
>>    and not via ssh on a remote system. If you are using mpi2 set
>> MPI_REMOTE to 0  Set MPI_REMOTE to 0 / 1: 0
>>
>>     **********************************************************
>>     Do you have MPI and Scalapack installed and intend to run
>>     finegrained parallel? (This is usefull only for BIG cases
>>     (50 atoms and more / unit cell) and you need to know details
>>     about your installed  mpi and fftw )
>>     (y/n) n
>>
>>
>>
>>
>>
>>
>> On Fri, Apr 5, 2013 at 9:42 AM, Gavin Abo <gsabo at crimson.ua.edu <mailto:
>> gsabo at crimson.ua.edu>> wrote:
>>
>>     Try changing the Linker and R_LIB lines to:
>>
>>     Linker Flags:$(FOPT) -L/opt/intel/composerxe/mkl/**lib/ia32 -pthread
>>     R_LIB (LAPACK+BLAS):-lmkl_lapack95 -lmkl_intel -lmkl_intel_thread
>> -lmkl_core -openmp -lpthread
>>
>>
>>     On 4/4/2013 9:52 PM, vishal jain wrote:
>>
>>>     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 127
>>>     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 options.
>>>     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<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 <
>>> http://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
>>>     http://software.intel.com/en-**us/articles/intel-mkl-link-**
>>> line-advisor/<http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/>
>>>
>>>     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) -pthread
>>>          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.
>>>
>>>     Selection:
>>>
>>>
>>
>>     ______________________________**_________________
>>     Wien mailing list
>>     Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at><mailto:
>> Wien at zeus.theochem.**tuwien.ac.at <Wien at zeus.theochem.tuwien.ac.at>>
>>     http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>
>>
>>
>>
>>
>> ______________________________**_________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>
>>
> --
> ------------------------------**-----------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> ------------------------------**-----------
>
> ______________________________**_________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>
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