[Wien] Problem After Userconfig

Mon Jun 14 12:50:03 CEST 2010

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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100614/2cece989/attachment.htm>