[Wien] Upgrade to Wien2k18.2

Wed Nov 28 08:14:18 CET 2018

you mention
"I didn't find any compile.msg file from any of SRC_* folder.."
seems you did not compile the programs.
did you run all steps for the installation on "http://susi.theochem.tuwien.ac.at/reg_user/wien2k_download/" correctly

Did you run the siteconfig_lapw as described in the manual ? Do you have a Fortran compiler 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
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Subhasis Panda [onnyorup.iit at gmail.com]
Gesendet: Mittwoch, 28. November 2018 07:34
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Upgrade to Wien2k18.2

Dear Prof. Gavin

The w2web process is running fine..

anupriya at anupriya-ThinkCentre-M93p:~$ ps -ef | grep w2web
anupriya 10398  1704  0 18:35 ?        00:00:00 /usr/bin/perl /home/anupriya/wien2k_18.2/SRC_w2web/bin/w2web
anupriya 10590 10316  0 18:53 pts/2    00:00:00 grep --color=auto w2web

I am using firefox as web browser in a PC having ubuntu 16.04 operating system. Work offline is unchecked.

w2web is not at all loading and hence no error message it is showing(http://localhost:7890)
<http://localhost:7890/>

Yes I am able to ping the localhost with ip address 127.0.0.1

On Sat, Nov 17, 2018 at 9:42 PM Gavin Abo <gsabo at crimson.ua.edu<mailto:gsabo at crimson.ua.edu>> wrote:

Your .bashrc seems okay.  It looks like w2web started just fine.

You may want to check that the w2web process is running as it should be, for example:

username at computername:~$ ps -ef | grep w2web
username     2557  1701  0 07:45 ?        00:00:00 /usr/bin/perl /home/username/WIEN2k/SRC_w2web/bin/w2web
username     2592  2531  0 07:46 pts/0    00:00:00 grep --color=auto w2web

What web browser are you using (and on which system)?  If using firefox, is Work Offline unchecked [ https://www.howtogeek.com/263854/how-to-enable-offline-browsing-in-firefox/ ].  If Work Offline is checked, it might not work.

What is the exact error message the browser gives you with http://localhost:7890?

What Linux operating system are you using (Ubuntu, Fedora, ...) and version?

Are you able to ping localhost [ https://ubuntuforums.org/showthread.php?t=2217432 ]?  Some operating system might use something different from localhost like localhost.localdomain [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10768.html ] or an ip address might have to be used (e.g., 127.0.0.1) [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02143.html ]

If you look online, you should be able to find information on disabling the operating system firewall [ https://linuxconfig.org/how-to-enable-disable-firewall-on-ubuntu-18-04-bionic-beaver-linux ], which you could try.

On 11/16/2018 8:40 AM, Subhasis Panda wrote:

Dear Prof. Gavin,
I'm using Wien2k for the first time & not familiar with much of that. So, I really don't have idea what information do I need to share with. Anyway, thanks a lot for your support. This is the current status.

 I have set w2web with userid and password.

anupriya at anupriya-ThinkCentre-M93p:~/.w2web/anupriya-ThinkCentre-M93p/conf$<mailto:anupriya at anupriya-ThinkCentre-M93p:~/.w2web/anupriya-ThinkCentre-M93p/conf$> w2web

#######################################################################
# w2web starter                                                       #
# Copyright (C) 2001 luitz.at<http://luitz.at/>                                         #
#######################################################################
w2web installer on host anupriya-ThinkCentre-M93p

#######################################################################
# w2web installer                                                     #
# Copyright (C) 2001 luitz.at<http://luitz.at/>                                         #
#######################################################################

Checking for Installation in /home/anupriya/.w2web/anupriya-ThinkCentre-M93p

w2web server started, now point your web browser to
http://localhost:7890<http://localhost:7890/>

But when I was browsing to the above mentioned address, it was not loading...It may be due to firewall causing problem..how to find which one is creating problem to load the browser?

I didn't find any compile.msg file from any of SRC_* folder..

After giving the command "cat ~/.bashrc", am finding the following file.

# ~/.bashrc: executed by bash(1) for non-login shells.
# see /usr/share/doc/bash/examples/startup-files (in the package bash-doc)
# for examples

# If not running interactively, don't do anything
case $- in
    *i*) ;;
      *) return;;
esac

# don't put duplicate lines or lines starting with space in the history.
# See bash(1) for more options
HISTCONTROL=ignoreboth

# append to the history file, don't overwrite it
shopt -s histappend

# for setting history length see HISTSIZE and HISTFILESIZE in bash(1)
HISTSIZE=1000
HISTFILESIZE=2000

# check the window size after each command and, if necessary,
# update the values of LINES and COLUMNS.
shopt -s checkwinsize

# If set, the pattern "**" used in a pathname expansion context will
# match all files and zero or more directories and subdirectories.
#shopt -s globstar

# make less more friendly for non-text input files, see lesspipe(1)
[ -x /usr/bin/lesspipe ] && eval "$(SHELL=/bin/sh lesspipe)"

# set variable identifying the chroot you work in (used in the prompt below)
if [ -z "${debian_chroot:-}" ] && [ -r /etc/debian_chroot ]; then
    debian_chroot=$(cat /etc/debian_chroot)
fi

# set a fancy prompt (non-color, unless we know we "want" color)
case "$TERM" in
    xterm-color|*-256color) color_prompt=yes;;
esac

# uncomment for a colored prompt, if the terminal has the capability; turned
# off by default to not distract the user: the focus in a terminal window
# should be on the output of commands, not on the prompt
#force_color_prompt=yes

if [ -n "$force_color_prompt" ]; then
    if [ -x /usr/bin/tput ] && tput setaf 1 >&/dev/null; then
    # We have color support; assume it's compliant with Ecma-48
    # (ISO/IEC-6429). (Lack of such support is extremely rare, and such
    # a case would tend to support setf rather than setaf.)
    color_prompt=yes
    else
    color_prompt=
    fi
fi

if [ "$color_prompt" = yes ]; then
    PS1='${debian_chroot:+($debian_chroot)}\[\033[01;32m\]\u@\h\[\033[00m\]:\[\033[01;34m\]\w\[\033[00m\]\$ '
else
    PS1='${debian_chroot:+($debian_chroot)}\u@\h:\w\$ '
fi
unset color_prompt force_color_prompt

# If this is an xterm set the title to user at host:dir
case "$TERM" in
xterm*|rxvt*)
    PS1="\[\e]0;${debian_chroot:+($debian_chroot)}\u@\h: \w\a\]$PS1"
    ;;
*)
    ;;
esac

# enable color support of ls and also add handy aliases
if [ -x /usr/bin/dircolors ]; then
    test -r ~/.dircolors && eval "$(dircolors -b ~/.dircolors)" || eval "$(dircolors -b)"
    alias ls='ls --color=auto'
    #alias dir='dir --color=auto'
    #alias vdir='vdir --color=auto'

    alias grep='grep --color=auto'
    alias fgrep='fgrep --color=auto'
    alias egrep='egrep --color=auto'
fi

# colored GCC warnings and errors
#export GCC_COLORS='error=01;31:warning=01;35:note=01;36:caret=01;32:locus=01:quote=01'

# some more ls aliases
alias ll='ls -alF'
alias la='ls -A'
alias l='ls -CF'

# Add an "alert" alias for long running commands.  Use like so:
#   sleep 10; alert
alias alert='notify-send --urgency=low -i "$([ $? = 0 ] && echo terminal || echo error)" "$(history|tail -n1|sed -e '\''s/^\s*[0-9]\+\s*//;s/[;&|]\s*alert$//'\'')"'

# Alias definitions.
# You may want to put all your additions into a separate file like
# ~/.bash_aliases, instead of adding them here directly.
# See /usr/share/doc/bash-doc/examples in the bash-doc package.

if [ -f ~/.bash_aliases ]; then
    . ~/.bash_aliases
fi

# enable programmable completion features (you don't need to enable
# this, if it's already enabled in /etc/bash.bashrc and /etc/profile
# sources /etc/bash.bashrc).
if ! shopt -oq posix; then
  if [ -f /usr/share/bash-completion/bash_completion ]; then
    . /usr/share/bash-completion/bash_completion
  elif [ -f /etc/bash_completion ]; then
    . /etc/bash_completion
  fi
fi
source /opt/intel/bin/ifortvars.sh intel64
source /opt/intel/mkl/bin/mklvars.sh intel64

# --- BERRYPI START ---
export BERRYPI_PATH=$WIENROOT/SRC_BerryPI/BerryPI
export BERRYPI_PYTHON=/usr/bin/python2.7
alias berrypi="${BERRYPI_PYTHON} ${BERRYPI_PATH}/berrypi"
# --- BERRYPI END ---
# added by WIEN2k: BEGIN
# --------------------------------------------------------
alias lsi="ls -aslp *.in*"
alias lso="ls -aslp *.output*"
alias lsd="ls -aslp *.def"
alias lsc="ls -aslp *.clm*"
alias lss="ls -aslp *.scf* */*.scf"
alias lse="ls -aslp *.error"
alias LS="ls -aslp | grep /"
alias pslapw="ps -ef |grep "lapw""
alias cdw="cd /home/anupriya/wien2k18"
export OMP_NUM_THREADS=1
#export LD_LIBRARY_PATH=.....
export EDITOR="gedit"
export SCRATCH=./
export WIENROOT=/home/anupriya/wien2k_18.2
export W2WEB_CASE_BASEDIR=/home/anupriya/wien2k18
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PDFREADER=acroread
export PATH=$WIENROOT:$STRUCTEDIT_PATH:$WIENROOT/SRC_IRelast/script-elastic:$PATH:.
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::

export PATH=$PATH:$WIENROOT:.
ulimit -s unlimited
alias octave="octave -p $OCTAVE_PATH"
# --- BERRYPI START ---
export BERRYPI_PATH=$WIENROOT/SRC_BerryPI/BerryPI
export BERRYPI_PYTHON=/usr/bin/python2.7
alias berrypi="${BERRYPI_PYTHON} ${BERRYPI_PATH}/berrypi"
# --- BERRYPI END ---
# --------------------------------------------------------
# added by WIEN2k: END
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--

Best regards from,
------------------------------------------------------------
Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, India  - 788010.

-------------------------------------------------------------