Re: [Wien] Welcome to the "Wien" mailing list
Assuming you already have the necessary Ubuntu packages installed such as: sudo apt update sudo apt install tcsh ghostscript octave gnuplot python build-essential gcc-multilib sudo apt install rpm default-jre-headless autoconf libtool perl If you are trying to get started quickly using the pre-built executables, WIEN2k_18.2_executables.tar.gz (for a 64 bit Ubuntu or Linux operating system only), the following will most likely work: username@computername:~/WIEN2k$ ls WIEN2k_18.2_executables.tar.gz WIEN2k_18.2.tar username@computername:~/WIEN2k$ tar xvf WIEN2k_18.2.tar ... username@computername:~/WIEN2k$ chmod +x ./expand_lapw username@computername:~/WIEN2k$ ./expand_lapw WARNING: This will expand all WIEN.tar files !!! It will overwrite all changes you have made previously in the WIEN subdirectories continue (y/n) y ... WIEN is now expanded. The shell-script commands were copied and links created. To configure your Fortran-executables run: ./siteconfig_lapw username@computername:~/WIEN2k$ tar xvf WIEN2k_18.2_executables.tar ... If siteconfig fails with a "Word too long" error", you need siteconfig_lapw.patch [ https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2 ]. username@computername:~/WIEN2k$ ./siteconfig ... continue or stop (c/s) c ... LG Linux (gfortran + gcc (version 6 or higher) + OpenBlas) ... Your compiler: gfortran ... Your compiler: cc ... Would you like to use LIBXC (that you have installed)? (y,N): N ... Selection: S ... Shared Memory Architecture? (y/N):y Do you know/need a command to bind your jobs to specific nodes? (like taskset -c). Enter N / your_specific_command: N ... Do you have MPI, ScaLAPACK, ELPA, or FFTW installed and intend to run finegrained parallel? ... (y/N) N ... Selection: Q ... Selection: Q ... Please enter the full path of the perl program: /usr/bin/perl ... Please enter the full path to your temporary directory: /tmp ... username@computername:~/WIEN2k$ ./userconfig ... Specify your prefered editor (default is emacs): editor shall be: gedit ... Set editor to gedit (Y/n) Y ... Specify your prefered DATA directory, where your cases should be stored (for /home/username/WIEN2k, just enter RETURN key): DATA directory: /home/username/wiendata ... Set DATA directory to /home/username/wiendata (Y/n) Y 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) Y Specify your program to read pdf files (default is acroread) (on some Linux systems use xpdf):evince Set PDFREADER to evince (Y/n) Y ... Do you want to continue (Y/n)? Y ... Edit .rhosts file now? (y/N) N username@computername:~/wiendata/TiC$ source ~/.bashrc username@computername:~/WIEN2k$ cd ~/wiendata/TiC username@computername:~/wiendata/TiC$ ls TiC.struct Note: TiC.struct you can get from TiC.tar.gz on the website or the WIEN2k example in the usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ] username@computername:~/wiendata/TiC$ init_lapw -b ... username@computername:~/wiendata/TiC$ run_lapw ... in cycle 8 ETEST: .002010335000 CTEST: .0147711 hup: Command not found. LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 1 > stop Information that my help setup w2web and xcrysden: Setting up w2web [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15629.html ] xcrysden install [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17895.html ] If you are trying to get start less quickly or must compile to apply a code patch: Compiling with gfortran [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html ] Compiling with ifort [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16627.html ] My list of WIEN2k 18.2 patches [ https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2 ] On 9/13/2018 9:10 PM, Chi Ho Wong wrote: Dear duty officer, I am trying to install Wien2K 18.2 in Ubuntu system but it fails. First I typed 'tar xvzf WIEN2k_18.2_executables.tar.gz', it is fine Then I type 'gunzip *.gz', it is also fine. *However, when I typed 'chmod +x ./expand_lapw', or 'chmod +x ./expand_lapw./expand_lapw, 'it failed by showing the message that './expand_lapw: No such file or directory'* Any advice to fix it? Thank you Best regards Roy ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Welcome to the "Wien" mailing list
The expand_lapw file is in the source code package WIEN2k_18.2.tar. You say you decompressed the executable package WIEN2k_18.2_executables.tar.gz. On 9/13/2018 9:10 PM, Chi Ho Wong wrote: Dear duty officer, I am trying to install Wien2K 18.2 in Ubuntu system but it fails. First I typed 'tar xvzf WIEN2k_18.2_executables.tar.gz', it is fine Then I type 'gunzip *.gz', it is also fine. *However, when I typed 'chmod +x ./expand_lapw', or 'chmod +x ./expand_lapw./expand_lapw, 'it failed by showing the message that './expand_lapw: No such file or directory'* Any advice to fix it? Thank you Best regards Roy ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Welcome to the "Wien" mailing list
Dear duty officer, I am trying to install Wien2K 18.2 in Ubuntu system but it fails. First I typed 'tar xvzf WIEN2k_18.2_executables.tar.gz', it is fine Then I type 'gunzip *.gz', it is also fine. *However, when I typed 'chmod +x ./expand_lapw', or 'chmod +x ./expand_lapw./expand_lapw, 'it failed by showing the message that './expand_lapw: No such file or directory'* Any advice to fix it? Thank you Best regards Roy On Wed, Sep 12, 2018 at 5:26 PM, wrote: > Welcome to the Wien@zeus.theochem.tuwien.ac.at mailing list! As > subscribed member of this list, you can now send Questions, comments, > bug-reports on WIEN2k and the corresponding answers to this list. > > Please follow the following "Nettiquette" (depending on your question, > at least some of these points should be included in your mail): > > - I am running wien version xxx on a machine of type yyy with > operating system zzz, fortran compiler aaa and math libraries bbb. > > - The purpose of my calculations is to get quantity ccc. > > - I am running this case (case.struct) using this input (here, > case.in1 may be relevant? Certainly give things like XC potential, > rkmax, size of k-mesh) and these commands (eg. : run_lapw -p -so from > command line, or w2web). > > - The program stops at this point, or produces suspicious output here > ... This is the content of the error file / the case.dayfile / > STDOUT. This is the bottom of the output file (like the part of > case.output1 you show below). > > - I have already tried the following things (bla bla bla) and they did > or did not work, did or did not make any difference. > > You should also obey the following points: > > - Yes, I have browsed the archives AND READ THE USERS GUIDE and the > FAQ pages Peter provides, but I couldn't solve my problem that way. > > - If suggestions from the mailing list actually solved your problem > (or you solved it some other way), would you please share that with > us? > > > To post to this list, send your message to: > > wien@zeus.theochem.tuwien.ac.at > > General information about the mailing list is at: > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > If you ever want to unsubscribe or change your options (eg, switch to > or from digest mode, change your password, etc.), visit your > subscription page at: > > http://zeus.theochem.tuwien.ac.at/mailman/options/wien/ > freestyle654321%40gmail.com > > > You can also make such adjustments via email by sending a message to: > > wien-requ...@zeus.theochem.tuwien.ac.at > > with the word `help' in the subject or body (don't include the > quotes), and you will get back a message with instructions. > > You must know your password to change your options (including changing > the password, itself) or to unsubscribe without confirmation. It is: > > v+I1kNdH > > Normally, Mailman will remind you of your zeus.theochem.tuwien.ac.at > mailing list passwords once every month, although you can disable this > if you prefer. This reminder will also include instructions on how to > unsubscribe or change your account options. There is also a button on > your options page that will email your current password to you. > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
