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>