[Wien] wien2k_12 setup settings

Fecher, Gerhard fecher at uni-mainz.de
Sat Aug 30 22:23:35 CEST 2014


What is written in the file compile.msg ?
One of the messages should be enough to see what is wrong

What is the content of the File OPTION in the programm folder ?
This tells you the compiler and linker options, for example, the path to the libraries should fit
The path were they are installed

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "ayhan aykara [ayhanaykara at gmail.com]
Gesendet: Samstag, 30. August 2014 19:49
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] wien2k_12 setup settings

Dear Gerhard ,

I don`t know exactly what the problem is in my setting up. Thanks a lot for your sincerely answer.


SOME OF SELECTIONS ABOUT MY SETTING UP


**********************
   *  Specify a system  *
   **********************

   Current system is: unknown

     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)
     L    Linux (PGI compiler)
     P    Linux (Pathscale compiler)
     W    Linux (G95 compiler + gotolib)
     S    SGI (Origin)
     S1   SGI Altix 350/3000 with Intel 7.1 compiler)
     U    SUN
     L1   Linux (Lahey LF97 compiler)
     M    Mac   (mac g4 + absoft compiler)
  Selection: K1


Lib : R   R_LIB (LAPACK+BLAS):     -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide

Remote shell (default is ssh) = ssh

************************************
   *    Compile/Recompile programs    *
   ************************************

     A   Compile all programs (suggested)

     Q   Quit

     Selection: A


AFTER  THAT  WHEN I SELECT A

Compile time errors (if any) were:
SRC_2Doptimize/compile.msg:make: *** [fminenefitcoa.o] Error 127
SRC_afminput/compile.msg:make: *** [afminput.o] Error 127
SRC_aim/compile.msg:make[1]: *** [moduls.o] Error 127
SRC_aim/compile.msg:make: *** [real] Error 2
SRC_aim/compile.msg:make[1]: *** [moduls.o] Error 127
SRC_aim/compile.msg:make: *** [complex] Error 2
SRC_arrows/compile.msg:make: *** [gtfnam.o] Error 127
SRC_balsac-utils/compile.msg:make: *** [outnn2plt.o] Error 127
SRC_broadening/compile.msg:make: *** [broadening.o] Error 127
SRC_cif2struct/compile.msg:make: *** [module.o] Error 127
SRC_clmaddsub/compile.msg:make: *** [clmaddsub.o] Error 127
SRC_clmcopy/compile.msg:make: *** [clmcopy.o] Error 127
SRC_dipan/compile.msg:make: *** [dipan.o] Error 127
SRC_dstart/compile.msg:make: *** [module.o] Error 127
SRC_elast/compile.msg:make: *** [genetempl.o] Error 127
SRC_eosfit6/compile.msg:make: *** [eosfit6.o] Error 127
SRC_eosfit/compile.msg:make: *** [eosfit.o] Error 127
SRC_filtvec/compile.msg:make[1]: *** [filtvec.o] Error 127
SRC_filtvec/compile.msg:make: *** [real] Error 2
SRC_filtvec/compile.msg:make[1]: *** [filtvec.o] Error 127
SRC_filtvec/compile.msg:make: *** [complex] Error 2
SRC_fsgen/compile.msg:make: *** [bcc_fs_mesh.o] Error 127
SRC_hf/compile.msg:make[1]: *** [modules.o] Error 127
SRC_hf/compile.msg:make: *** [real] Error 2
SRC_hf/compile.msg:make[1]: *** [modules.o] Error 127
SRC_hf/compile.msg:make: *** [complex] Error 2
SRC_initxspec/compile.msg:make: *** [initxspec.o] Error 127
SRC_irrep/compile.msg:make: *** [felder.o] Error 127
SRC_joint/compile.msg:make: *** [felder.o] Error 127
SRC_kgen/compile.msg:make: *** [main.o] Error 127
SRC_kram/compile.msg:make: *** [drude.o] Error 127
SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 127
SRC_lapw0/compile.msg:make: *** [seq] Error 2
SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 127
SRC_lapw1/compile.msg:make: *** [real] Error 2
SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 127
SRC_lapw1/compile.msg:make: *** [complex] Error 2
SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 127
SRC_lapw2/compile.msg:make: *** [real] Error 2
SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 127
SRC_lapw2/compile.msg:make: *** [complex] Error 2
SRC_lapw3/compile.msg:make[1]: *** [atomgrid.o] Error 127
SRC_lapw3/compile.msg:make: *** [real] Error 2
SRC_lapw3/compile.msg:make[1]: *** [atomgrid.o] Error 127
SRC_lapw3/compile.msg:make: *** [complex] Error 2
SRC_lapw5/compile.msg:make[1]: *** [atomgrid.o] Error 127
SRC_lapw5/compile.msg:make: *** [real] Error 2
SRC_lapw5/compile.msg:make[1]: *** [atomgrid.o] Error 127
SRC_lapw5/compile.msg:make: *** [complex] Error 2
SRC_lapw7/compile.msg:make[1]: *** [moduls.o] Error 127
SRC_lapw7/compile.msg:make: *** [real] Error 2
SRC_lapw7/compile.msg:make[1]: *** [moduls.o] Error 127
SRC_lapw7/compile.msg:make: *** [complex] Error 2
SRC_lapwdm/compile.msg:make[1]: *** [reallocate.o] Error 127
SRC_lapwdm/compile.msg:make: *** [real] Error 2
SRC_lapwdm/compile.msg:make[1]: *** [reallocate.o] Error 127
SRC_lapwdm/compile.msg:make: *** [complex] Error 2
SRC_lapwso/compile.msg:make: *** [reallocate.o] Error 127
SRC_lcore/compile.msg:make: *** [cdsld.o] Error 127
SRC_lorentz/compile.msg:make: *** [lorentz.o] Error 127
SRC_lstart/compile.msg:make: *** [cdlsd.o] Error 127
SRC_mini/compile.msg:make: *** [mxpmgrid.o] Error 127
SRC_mixer/compile.msg:make: *** [modules.o] Error 127
SRC_nn/compile.msg:make: *** [struk.o] Error 127
SRC_optic/compile.msg:make[1]: *** [modules.o] Error 127
SRC_optic/compile.msg:make: *** [real] Error 2
SRC_optic/compile.msg:make[1]: *** [modules.o] Error 127
SRC_optic/compile.msg:make: *** [complex] Error 2
SRC_optimize/compile.msg:make: *** [optimize.o] Error 127
SRC_orb/compile.msg:make: *** [modules.o] Error 127
SRC_pairhess/compile.msg:make: *** [energy.o] Error 127
SRC_phonon/compile.msg:make: *** [phonon2wien2k_sym.o] Error 127
SRC_qtl/compile.msg:make: *** [reallocate.o] Error 127
SRC_spacegroup/compile.msg:make: *** [spacegroup.o] Error 127
SRC_spaghetti/compile.msg:make: *** [reallocate.o] Error 127
SRC_structeditor/compile.msg:make[1]: *** [module.o] Error 127
SRC_structeditor/compile.msg:make: *** [all] Error 2
SRC_sumhfpara/compile.msg:make[1]: *** [errclr.o] Error 127
SRC_sumhfpara/compile.msg:make: *** [real] Error 2
SRC_sumhfpara/compile.msg:make[1]: *** [errclr.o] Error 127
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


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.


Specify the path of the perl program. The default is

            /usr/bin/perl

 Please enter the full path of the perl program: /usr/bin/perl    ( I don`t know it`s correct or false perl for me ! )

AND  FOR USER CONFIGURATION


 *********************************************************"
   *                        WIEN 2k                        *"
   *                  user configuration                   *"
   *********************************************************"
     Last configuration: Sat Aug 30 20:37:16 EEST 2014
                      Wien Version: WIEN2k_12.1 (Release 22/7/2012)
                      System: linuxif111

     Setting up user: ayhan
     Home directory:  /home/ayhan
     Shell:           bash

     Specify your prefered editor (default is emacs):
     editor shall be: emacs


     Set editor to  emacs (Y/n) Y

     Specify your prefered DATA directory, where your cases should be
     stored (for  /home/ayhan/WIEN2k, just enter RETURN key):
     DATA directory:

     Set DATA directory to  /home/ayhan/WIEN2k (Y/n) Y
 trying to create /home/ayhan/WIEN2k ...

     Specify your prefered scratch directory, where big case.vector files
     can be stored (Recommended is your working dir., just enter RETURN key):
     scratch directory: dir.

     Set scratch directory to  dir. (Y/n) Y

     Specify your program to read pdf files (default is acroread)
     (on some Linux systems use xpdf):acroread

     Set PDFREADER to  acroread (Y/n) Y


!!!  The following lines will be added to your .bashrc file if you continue !!!
     A copy of your current .bashrc will be saved under  .bashrc.savelapw!

# added by WIEN2k: BEGIN
# --------------------------------------------------------
alias lsi="ls -aslp *.in*"
alias lso="ls -aslp *.ou*"
alias lsd="ls -aslp *.def"
alias lsc="ls -aslp *.cl*"
alias lss="ls -aslp *.sc*"
alias lse="ls -aslp *.error"
alias pslapw="ps -ef |grep "lapw""
alias cdw="cd /home/ayhan/WIEN2k"
export OMP_NUM_THREADS=1
#export LD_LIBRARY_PATH=.....
export EDITOR="emacs"
export SCRATCH=dir.
export WIENROOT=/home/ayhan/WIEN2k_12
export W2WEB_CASE_BASEDIR=/home/ayhan/WIEN2k
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PDFREADER=acroread
export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::

ulimit -s unlimited
alias octave="octave -p $OCTAVE_PATH"
# --------------------------------------------------------

     Do you want to continue (Y/n)? Y

     *) adding aliases
     *) adding environment variables
     *) adding path to wien programs and set unlimited stacksize
     done.

     If you want to use k-point parallel execution on a non-shared memory
     system, you must be able to login without specifying a password.
     When using   rsh  you should modify your .rhosts file, if you are
     using   ssh  you must generate (ssh-keygen) and transfer your  "public keys".

     Edit .rhosts file now? (y/N) N



   *********************************************************
   *                        WIEN 2k                        *
   *                  user configuration                   *
   *********************************************************


   Your user environment for WIEN users is now configured.

   You have to restart your shell before the changes come
   into effect (execute: . ~/.bashrc).

   Start "w2web", define "user/password" and select a port. Then point
   your web-browser to the proper address:PORT.

   For proper usage of scfmonitor please add a line in ~/.Xdefaults :
           gnuplot*raise: off

   We wish you GOOD LUCK with your calculations.
   Your WIEN2k Team










2014-08-30 16:37 GMT+03:00 ayhan aykara <ayhanaykara at gmail.com<mailto:ayhanaykara at gmail.com>>:
Dear wien2k users ,

I am one of the newest users so I have many problems about the program. Many times I have tried to set up it but I got error messages in every trying. The biggest problem that I have is this :

   *******************************
   *  Changing compiler options  *
   *******************************

    changing Makefile in SRC_lib/blas_lapw
    changing Makefile in SRC_lib/lapack_lapw
    No Makefile.orig in SRC_structeditor/SRC_lib, leaving directory.
    changing Makefile in SRC_structeditor/SRC_ncmsymmetry
    changing Makefile in SRC_structeditor/SRC_readwrite
    changing Makefile in SRC_structeditor/SRC_struct2mol
    changing Makefile in SRC_structeditor/SRC_structgen
    changing Makefile in SRC_2Doptimize
    changing Makefile in SRC_afminput
    changing Makefile in SRC_aim
    changing Makefile in SRC_arrows
    changing Makefile in SRC_balsac-utils
    changing Makefile in SRC_broadening
    changing Makefile in SRC_cif2struct
    changing Makefile in SRC_clmaddsub
    changing Makefile in SRC_clmcopy
    changing Makefile in SRC_dipan
    changing Makefile in SRC_dstart
    changing Makefile in SRC_elast
    changing Makefile in SRC_eosfit
    changing Makefile in SRC_eosfit6
    changing Makefile in SRC_filtvec
    changing Makefile in SRC_fsgen
    changing Makefile in SRC_hf
    changing Makefile in SRC_initxspec
    changing Makefile in SRC_irrep
    changing Makefile in SRC_joint
    changing Makefile in SRC_kgen
    changing Makefile in SRC_kram
    changing Makefile in SRC_lapw0
    changing Makefile in SRC_lapw1
    changing Makefile in SRC_lapw2
    changing Makefile in SRC_lapw3
    changing Makefile in SRC_lapw5
    changing Makefile in SRC_lapw7
    changing Makefile in SRC_lapwdm
    changing Makefile in SRC_lapwso
    changing Makefile in SRC_lcore
    No Makefile.orig in SRC_lib, leaving directory.
    changing Makefile in SRC_lorentz
    changing Makefile in SRC_lstart
    changing Makefile in SRC_mini
    changing Makefile in SRC_mixer
    changing Makefile in SRC_nn
    changing Makefile in SRC_optic
    changing Makefile in SRC_optimize
    changing Makefile in SRC_orb
    changing Makefile in SRC_pairhess
    changing Makefile in SRC_phonon
    changing Makefile in SRC_qtl
    changing Makefile in SRC_reformat
    changing Makefile in SRC_sgroup
    changing Makefile in SRC_spacegroup
    changing Makefile in SRC_spaghetti
    No Makefile.orig in SRC_structeditor, leaving directory.
    changing Makefile in SRC_sumhfpara
    changing Makefile in SRC_sumpara
    changing Makefile in SRC_supercell
    changing Makefile in SRC_symmetry
    changing Makefile in SRC_symmetso
    changing Makefile in SRC_telnes3
    No Makefile.orig in SRC_templates, leaving directory.
    changing Makefile in SRC_tetra
    changing Makefile in SRC_trig
    changing Makefile in SRC_txspec
    No Makefile.orig in SRC_usersguide_html, leaving directory.
    changing Makefile in SRC_vecpratt
    No Makefile.orig in SRC_w2web, leaving directory.


Can you help me about SRC_lib ?



Yours faithfully

Ayhan Aykara



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