<div dir="auto"><div style="font-family:sans-serif;font-size:12.8px" dir="auto"><br><div style="height:87px"></div></div><div style="font-family:sans-serif;font-size:12.8px;height:40px" dir="auto"></div><div style="font-family:sans-serif;font-size:12.8px" dir="auto"><div style="height:85px"></div><div style="margin:16px 0px"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Dear Prof. Gavin,</div><div dir="auto">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. </div><div dir="auto"><br></div><div><br></div><div> I have set w2web with userid and password.</div><div><br></div><div>anupriya@anupriya-ThinkCentre-M93p:~/.w2web/anupriya-ThinkCentre-M93p/conf$ w2web<div style="color:purple"><br>#######################################################################<br># w2web starter #<br># Copyright (C) 2001 <a href="http://luitz.at/" style="text-decoration-line:none;color:rgb(66,133,244)">luitz.at</a> #<br>#######################################################################<br></div>w2web installer on host anupriya-ThinkCentre-M93p<div style="color:purple"><br><br>#######################################################################<br># w2web installer #<br># Copyright (C) 2001 <a href="http://luitz.at/" style="text-decoration-line:none;color:rgb(66,133,244)">luitz.at</a> #<br>#######################################################################<br><br></div>Checking for Installation in /home/anupriya/.w2web/anupriya-ThinkCentre-M93p<div style="color:purple"><br><br>w2web server started, now point your web browser to<br><a href="http://localhost:7890/" style="text-decoration-line:none;color:rgb(66,133,244)">http://localhost:7890</a><br> </div></div><div><br></div><div>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?</div><div><br></div><div><br></div><div>I didn't find any compile.msg file from any of SRC_* folder..</div><div><br></div><div><br></div><div><br></div><div>After giving the command "cat ~/.bashrc", am finding the following file.<br></div><div><br></div><div><br></div><div><br></div><div># ~/.bashrc: executed by bash(1) for non-login shells.<br># see /usr/share/doc/bash/examples/startup-files (in the package bash-doc)<br># for examples<br><br># If not running interactively, don't do anything<br>case $- in<br> *i*) ;;<br> *) return;;<br>esac<br><br># don't put duplicate lines or lines starting with space in the history.<br># See bash(1) for more options<br>HISTCONTROL=ignoreboth<br><br># append to the history file, don't overwrite it<br>shopt -s histappend<br><br># for setting history length see HISTSIZE and HISTFILESIZE in bash(1)<br>HISTSIZE=1000<br>HISTFILESIZE=2000<br><br># check the window size after each command and, if necessary,<br># update the values of LINES and COLUMNS.<br>shopt -s checkwinsize<br><br># If set, the pattern "**" used in a pathname expansion context will<br># match all files and zero or more directories and subdirectories.<br>#shopt -s globstar<br><br># make less more friendly for non-text input files, see lesspipe(1)<br>[ -x /usr/bin/lesspipe ] && eval "$(SHELL=/bin/sh lesspipe)"<br><br># set variable identifying the chroot you work in (used in the prompt below)<br>if [ -z "${debian_chroot:-}" ] && [ -r /etc/debian_chroot ]; then<br> debian_chroot=$(cat /etc/debian_chroot)<br>fi<br><br># set a fancy prompt (non-color, unless we know we "want" color)<br>case "$TERM" in<br> xterm-color|*-256color) color_prompt=yes;;<br>esac<br><br># uncomment for a colored prompt, if the terminal has the capability; turned<br># off by default to not distract the user: the focus in a terminal window<br># should be on the output of commands, not on the prompt<br>#force_color_prompt=yes<br><br>if [ -n "$force_color_prompt" ]; then<br> if [ -x /usr/bin/tput ] && tput setaf 1 >&/dev/null; then<br> # We have color support; assume it's compliant with Ecma-48<br> # (ISO/IEC-6429). (Lack of such support is extremely rare, and such<br> # a case would tend to support setf rather than setaf.)<br> color_prompt=yes<br> else<br> color_prompt=<br> fi<br>fi<br><br>if [ "$color_prompt" = yes ]; then<br> PS1='${debian_chroot:+($debian_chroot)}\[\033[01;32m\]\u@\h\[\033[00m\]:\[\033[01;34m\]\w\[\033[00m\]\$ '<br>else<br> PS1='${debian_chroot:+($debian_chroot)}\u@\h:\w\$ '<br>fi<br>unset color_prompt force_color_prompt<br><br># If this is an xterm set the title to user@host:dir<br>case "$TERM" in<br>xterm*|rxvt*)<br> PS1="\[\e]0;${debian_chroot:+($debian_chroot)}\u@\h: \w\a\]$PS1"<br> ;;<br>*)<br> ;;<br>esac<br><br># enable color support of ls and also add handy aliases<br>if [ -x /usr/bin/dircolors ]; then<br> test -r ~/.dircolors && eval "$(dircolors -b ~/.dircolors)" || eval "$(dircolors -b)"<br> alias ls='ls --color=auto'<br> #alias dir='dir --color=auto'<br> #alias vdir='vdir --color=auto'<br><br> alias grep='grep --color=auto'<br> alias fgrep='fgrep --color=auto'<br> alias egrep='egrep --color=auto'<br>fi<br><br># colored GCC warnings and errors<br>#export GCC_COLORS='error=01;31:warning=01;35:note=01;36:caret=01;32:locus=01:quote=01'<br><br># some more ls aliases<br>alias ll='ls -alF'<br>alias la='ls -A'<br>alias l='ls -CF'<br><br># Add an "alert" alias for long running commands. Use like so:<br># sleep 10; alert<br>alias alert='notify-send --urgency=low -i "$([ $? = 0 ] && echo terminal || echo error)" "$(history|tail -n1|sed -e '\''s/^\s*[0-9]\+\s*//;s/[;&|]\s*alert$//'\'')"'<br><br># Alias definitions.<br># You may want to put all your additions into a separate file like<br># ~/.bash_aliases, instead of adding them here directly.<br># See /usr/share/doc/bash-doc/examples in the bash-doc package.<br><br>if [ -f ~/.bash_aliases ]; then<br> . ~/.bash_aliases<br>fi<br><br># enable programmable completion features (you don't need to enable<br># this, if it's already enabled in /etc/bash.bashrc and /etc/profile<br># sources /etc/bash.bashrc).<br>if ! shopt -oq posix; then<br> if [ -f /usr/share/bash-completion/bash_completion ]; then<br> . /usr/share/bash-completion/bash_completion<br> elif [ -f /etc/bash_completion ]; then<br> . /etc/bash_completion<br> fi<br>fi<br>source /opt/intel/bin/ifortvars.sh intel64<br>source /opt/intel/mkl/bin/mklvars.sh intel64<br><br># --- BERRYPI START ---<br>export BERRYPI_PATH=$WIENROOT/SRC_BerryPI/BerryPI<br>export BERRYPI_PYTHON=/usr/bin/python2.7<br>alias berrypi="${BERRYPI_PYTHON} ${BERRYPI_PATH}/berrypi"<br># --- BERRYPI END ---<br># added by WIEN2k: BEGIN<br># --------------------------------------------------------<br>alias lsi="ls -aslp *.in*"<br>alias lso="ls -aslp *.output*"<br>alias lsd="ls -aslp *.def"<br>alias lsc="ls -aslp *.clm*"<br>alias lss="ls -aslp *.scf* */*.scf"<br>alias lse="ls -aslp *.error"<br>alias LS="ls -aslp | grep /"<br>alias pslapw="ps -ef |grep "lapw""<br>alias cdw="cd /home/anupriya/wien2k18"<br>export OMP_NUM_THREADS=1<br>#export LD_LIBRARY_PATH=.....<br>export EDITOR="gedit"<br>export SCRATCH=./<br>export WIENROOT=/home/anupriya/wien2k_18.2<br>export W2WEB_CASE_BASEDIR=/home/anupriya/wien2k18<br>export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin<br>export PDFREADER=acroread<br>export PATH=$WIENROOT:$STRUCTEDIT_PATH:$WIENROOT/SRC_IRelast/script-elastic:$PATH:.<br>export OCTAVE_EXEC_PATH=${PATH}::<br>export OCTAVE_PATH=${STRUCTEDIT_PATH}::<br><br>export PATH=$PATH:$WIENROOT:.<br>ulimit -s unlimited<br>alias octave="octave -p $OCTAVE_PATH"<br># --- BERRYPI START ---<br>export BERRYPI_PATH=$WIENROOT/SRC_BerryPI/BerryPI<br>export BERRYPI_PYTHON=/usr/bin/python2.7<br>alias berrypi="${BERRYPI_PYTHON} ${BERRYPI_PATH}/berrypi"<br># --- BERRYPI END ---<br># --------------------------------------------------------<br># added by WIEN2k: END <br><br></div></div></div></div><div dir="auto" style="color:rgb(66,133,244);font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:12px;line-height:normal;padding:24px 0px">Show quoted text</div></div><div style="height:0px"></div></div><div style="font-family:sans-serif;font-size:12.8px;height:184px" dir="auto"></div><br></div><br><div class="gmail_quote"><div dir="ltr">On Tue, Nov 13, 2018, 6:50 PM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<p>Previously, you wrote:<br>
</p>
<p>
<blockquote type="cite">site configuring is done.</blockquote>
</p>
<p>I assume compilation already went well and that no error messages
were given after "Compile time errors (if any) were" [
<a class="m_-3612397212564871759moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06000.html" target="_blank" rel="noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06000.html</a>
,
<a class="m_-3612397212564871759moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17271.html" target="_blank" rel="noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17271.html</a>
]. If so, no need to recompile. Else, you need to check the
compile.msg file(s) for the errors [
<a class="m_-3612397212564871759moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06001.html" target="_blank" rel="noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06001.html</a>
].<br>
</p>
<p><br>
<blockquote type="cite"> But after user configuring, w2web page is
not loading.</blockquote>
</p>
<p>You mentioned that only this is the problem, but reported nothing
additional on it. So, nobody can help you.<br>
</p>
<p><br>
<blockquote type="cite"> I have found an empty .bashrc file.</blockquote>
</p>
<p>The .bashrc file usually should not be empty. Did you view it in
the wrong directory (e.g., using "cat .bashrc" instead of "cat
~/.bashrc")? I guess "userconfig" ran successfully or did it
fail?<br>
</p>
<p><br>
<blockquote type="cite"> At last, I have deleted "w2web.users" and
have set new id and password. Still I am having problem to open
w2web. However on a laptop wien2k17.1 is working fine.</blockquote>
</p>
<p>It sounds like you were able to run w2web and setup the id and
password just fine. Is an incorrect hostname (IP address) or
firewall causing the problem then?<br>
</p>
<p>On 7/12/2018 9:05 AM, Peter Blaha wrote:<br>
</p>
<p>
<blockquote type="cite">
Differences between ifort2015 and 2018: certainly the -openmp
is no longer supported. We have replaced it by Intels
recommendation for multithreading (<font color="#ff9900">-liomp5
-lpthread -lm -ldl</font>) and use it also in mpi-compilation.
</blockquote>
You have those options below, so that should be fine. The openmp
should give the serial calculations some parallelization. The
"intel openmpi" is only need for mpi parallelization.<br>
</p>
<div class="m_-3612397212564871759moz-cite-prefix">On 11/13/2018 2:22 AM, Subhasis Panda
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Gavin,
<div>
<div>I have intel openmpi in my PC but am not doing
parallelization. The following are the compiler
options..once the compilation is done should I again
recompile it?? <br>
</div>
<div><br>
</div>
<div dir="ltr"> ***********************************************************************<br>
* Specify compiler and linker
options *<br>
***********************************************************************<br>
<br>
Since intel changes the name of the mkl-libraries from
version to version,<br>
you may find the linking options for the most recent ifort
version at<br>
<a href="http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/" target="_blank" rel="noreferrer">http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/</a><br>
<br>
Recommended options for system linuxifc are:<br>
Compiler options: -O1 -FR -mp1 -w -prec_div
-pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io
-I$(MKLROOT)/include<br>
Linker Flags: $(FOPT)
-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) <font color="#ff9900">-lpthread
-lm -ldl -liomp5</font><br>
Preprocessor flags: '-DParallel'<br>
R_LIB (LAPACK+BLAS): -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core<br>
<br>
Current settings:<br>
O Compiler options: -O1 -FR -mp1 -w -prec_div
-pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io
-I$(MKLROOT)/include<br>
L Linker Flags: $(FOPT)
-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl
-liomp5<br>
P Preprocessor flags '-DParallel'<br>
R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core<br>
X LIBX options:<br>
LIBXC-LIBS:<br>
<br>
PO Parallel options<br>
<br>
S Save and Quit<br>
Q Quit and abandon changes<br>
<br>
To change an item select option.<br>
<br>
Selection: <br>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"></blockquote>
</div>
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