[Wien] Problem After Userconfig
Osama Yassin
oyassin63 at gmail.com
Mon Jun 14 14:08:50 CEST 2010
Dear Prof. P.Blaha Sir & All wien2k Users
I used the same compiler and mkl adn I got typically the same problem. I
moved to FC 11.0/083 that I used successfully before for Wien2k but got the
same problem. I guess it is due to some shell configuration.
O A Yassin
2010/6/14 JUPHY SANJAY <juphysanjay at gmail.com>
> Respected Prof. P.Blaha Sir & All wien2k Users
> I installed wien2k latest version 10.1 with Intel fortan compiler 11.1.072
> and mkl 10.0.5.025.
> last compilation message are given bellow
>
> ifort -c -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xP
> getlattype.f
>
>
> ifort -c -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xP
> getsgnum.f
>
>
> ifort -c -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xP
> getsgname.f
>
>
> ifort -c -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xP getzz.f
>
>
> ifort -c -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xP
> structgen.f
>
>
> ifort -c -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xP
> scan_cif.f
>
>
> ifort -c -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xP
> ciftbx.f
>
>
> ifort -c -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xP
> hash_funcs.f
>
>
> ifort -c -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xP
> test_sgname.f
>
>
> ifort -c -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xP
> scan_in.f
>
>
> ifort -c -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xP
> scan_octave.f
>
>
> ifort -o ./structgen -L/opt/intel/Compiler/11.1/072/mkl/lib/32 -static
> -lsvml -lguide -lpthread module.o spacegroup.o getlattype.o getsgnum.o
> getsgname.o getzz.o structgen.o scan_cif.o ciftbx.o hash_funcs.o
> test_sgname.o scan_in.o scan_octave.o
>
>
> Copying programs
>
>
> SRC_afminput/afminput
>
>
> SRC_aim/aim
>
>
> SRC_aim/aimc
>
>
> SRC_arrows/arrows
>
>
> SRC_broadening/broadening
>
>
> SRC_cif2struct/cif2struct
>
>
> SRC_clmaddsub/clmaddsub
>
>
> SRC_clmcopy/clmcopy
>
>
> SRC_dipan/dipan
>
>
> SRC_dstart/dstart
>
>
> SRC_eosfit/eosfit
>
>
> SRC_eosfit6/eosfit6
>
>
> SRC_filtvec/filtvec
>
>
> SRC_filtvec/filtvecc
>
>
> SRC_initelnes/initelnes
>
>
> SRC_initxspec/initxspec
>
>
> SRC_irrep/irrep
>
>
> SRC_joint/joint
>
>
> SRC_kgen/kgen
>
>
> SRC_kram/kram
>
>
> SRC_lapw0/lapw0
>
>
> SRC_lapw1/lapw1
>
>
> SRC_lapw1/lapw1c
>
>
> SRC_lapw2/lapw2
>
>
> SRC_lapw2/lapw2c
>
>
> SRC_lapw3/lapw3
>
>
> SRC_lapw3/lapw3c
>
>
> SRC_lapw5/lapw5
>
>
> SRC_lapw5/lapw5c
>
>
> SRC_lapw7/lapw7
>
>
> SRC_lapw7/lapw7c
>
>
> SRC_lapwdm/lapwdm
>
>
> SRC_lapwdm/lapwdmc
>
>
> SRC_lapwso/lapwso
>
>
> SRC_lcore/lcore
>
>
> SRC_lorentz/lorentz
>
>
> SRC_lstart/lstart
>
>
> SRC_mini/mini
>
>
> SRC_mixer/mixer
>
>
> SRC_nn/nn
>
>
> SRC_optic/optic
>
>
> SRC_optic/opticc
>
>
> SRC_optimize/optimize
>
>
> SRC_orb/orb
>
>
> SRC_pairhess/pairhess
>
>
> SRC_qtl/qtl
>
>
> SRC_reformat/reformat
>
>
> SRC_sgroup/sgroup
>
>
> SRC_spacegroup/spacegroup
>
>
> SRC_spaghetti/spaghetti
>
>
> SRC_sumpara/sumpara
>
>
> SRC_supercell/supercell
>
>
> SRC_symmetry/symmetry
>
>
> SRC_symmetso/symmetso
>
>
> SRC_telnes2/telnes2
>
>
> SRC_tetra/tetra
>
>
> SRC_txspec/txspec
>
>
> SRC_vecpratt/vecpratt
>
>
> SRC_vecpratt/vecprattc
>
>
> SRC_w2web/w2web
>
>
> cp: `SRC_w2web/w2web' and `/home/wien/wien2k/w2web' are the same file
>
>
> SRC_structeditor/SRC_ncmsymmetry/ncmsymmetry
>
>
> SRC_structeditor/SRC_readwrite/readwrite
>
>
> SRC_structeditor/SRC_struct2mol/struct2mol
>
>
> SRC_structeditor/SRC_structgen/structgen
>
>
>
>
> done.
>
>
>
>
> Compile time errors (if any) were:
>
>
>
>
>
>
> Check file compile.msg in the corresponding SRC_* directory for the
>
>
> compilation log and more info on any compilation problem.
>
>
>
>
> Press RETURN to continue
>
>
>
>
>
>
>
>
>
>
> *********************************************************
>
>
> * W I E N *
>
>
> * site configuration *
>
>
> *********************************************************
>
>
>
>
> Last configuration: Mon Jun 14 12:18:27 IST 2010
>
>
> Wien Version: WIEN2k_10.1 (Release 7/6/2010)
>
>
> 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: q
>
>
>
>
> site_config_lapw done.
>
>
> [wien at localhost wien2k]$ ./userconfig_lapw
>
>
> cp: cannot stat `/home/wien/.cshrc': No such file or directory
>
>
> cp: cannot stat `/home/wien/.cshrc': No such file or directory
>
>
> grep: /home/wien/.cshrc: No such file or directory
>
>
>
>
> *********************************************************"
>
>
> * WIEN 2k *"
>
>
> * user configuration *"
>
>
> *********************************************************"
>
>
> Last configuration: Mon Jun 14 12:18:27 IST 2010
>
>
> Wien Version: WIEN2k_10.1 (Release 7/6/2010)
>
>
> System: linuxifc
>
>
>
>
> Setting up user: wien
>
>
> Home directory: /home/wien
>
>
> Shell: bash
>
>
>
>
> Specify your prefered editor (default is emacs):
>
>
> editor shall be:
>
>
> Set editor to emacs (Y/n)
>
>
> Specify your prefered DATA directory, where your cases should be
>
>
> stored (for /home/wien/WIEN2k, just enter RETURN key):
>
>
> DATA directory:
>
>
>
>
> Set DATA directory to /home/wien/WIEN2k (Y/n)
>
>
> trying to create /home/wien/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:
>
>
> Set scratch directory to working directory (Y/n)
>
>
> Specify your program to read pdf files (default is acroread)
>
>
> (on some Linux systems use xpdf):
>
> Set PDFREADER to acroread (Y/n)
>
> !!! 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/wien/WIEN2k"
>
>
> export OMP_NUM_THREADS=1
>
>
> #export LD_LIBRARY_PATH=.....
>
>
> export EDITOR="emacs"
>
>
> export SCRATCH=./
>
>
> export WIENROOT=/home/wien/wien2k
>
>
> export W2WEB_CASE_BASEDIR=/home/wien/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 $OCTAVE_PATH"
>
>
> # --------------------------------------------------------
>
>
>
> Do you want to continue (Y/n)?
>
>
> *) adding aliases
>
>
> *) adding environment variables
>
>
> *) adding path to wien programs and set unlimited stacksize
>
>
> done.
>
> If you want to use k-point parallel execution on a non-shared memory
>
>
> system, you must be able to login without specifying a password.
>
>
> When using rsh you should modify your .rhosts file, if you are
>
>
> using ssh you must generate (ssh-keygen) and transfer your "public keys".
>
>
> Edit .rhosts file now? (y/N)
>
>
> *********************************************************
>
>
> * WIEN 2k *
>
>
> * user configuration *
>
>
> *********************************************************
>
>
> Your user environment for WIEN users is now configured.
>
> You have to restart your shell before the changes come
>
> into effect (execute: . ~/.bashrc).
>
> Start "w2web", define "user/password" and select a port. Then point
>
>
> your web-browser to the proper address:PORT.
>
> For proper usage of scfmonitor please add a line in ~/.Xdefaults :
>
> gnuplot*raise: off
>
> We wish you GOOD LUCK with your calculations.
>
> Your WIEN2k Team
>
> [wien at localhost wien2k]$ . ~/.bashrc
>
>
> [wien at localhost wien2k]$
>
> Sir, When I put w2web command for creating user name and password then
> fllowing message shown
>
> [wien at localhost wien2k]$ w2web
>
> bash: /home/wien/wien2k/w2web: q: bad interpreter: No such file or
> directory
> Sir, May I request you to guide me to resolve this problem.Sir I will be
> very grateful to you.
>
> With Kind Regards And Thanks
>
> SANJAY KUMAR SINGH.
> Research Scholar.
> Condensed Matter Theory Group.
> School Of Studies In Physics.
> Jiwaji University.
> Gwalior (M.P)– 474 011.
> India.
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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