[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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