[Wien] Upgrade to Wien2k18.2
Subhasis Panda
onnyorup.iit at gmail.com
Fri Nov 16 16:40:08 CET 2018
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$
w2web
#######################################################################
# w2web starter #
# Copyright (C) 2001 luitz.at #
#######################################################################
w2web installer on host anupriya-ThinkCentre-M93p
#######################################################################
# w2web installer #
# Copyright (C) 2001 luitz.at #
#######################################################################
Checking for Installation in /home/anupriya/.w2web/anupriya-ThinkCentre-M93p
w2web server started, now point your web browser to
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
Show quoted text
On Tue, Nov 13, 2018, 6:50 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:
> Previously, you wrote:
>
> site configuring is done.
>
> I assume compilation already went well and that no error messages were
> given after "Compile time errors (if any) were" [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06000.html
> ,
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17271.html
> ]. If so, no need to recompile. Else, you need to check the compile.msg
> file(s) for the errors [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06001.html
> ].
>
>
> But after user configuring, w2web page is not loading.
>
> You mentioned that only this is the problem, but reported nothing
> additional on it. So, nobody can help you.
>
>
> I have found an empty .bashrc file.
>
> 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?
>
>
> 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.
>
> 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?
>
> On 7/12/2018 9:05 AM, Peter Blaha wrote:
>
> Differences between ifort2015 and 2018: certainly the -openmp is no
> longer supported. We have replaced it by Intels recommendation for
> multithreading (-liomp5 -lpthread -lm -ldl) and use it also in
> mpi-compilation.
>
> 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.
> On 11/13/2018 2:22 AM, Subhasis Panda wrote:
>
> Dear Gavin,
> 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??
>
> ***********************************************************************
> * Specify compiler and linker options *
> ***********************************************************************
>
> Since intel changes the name of the mkl-libraries from version to version,
> you may find the linking options for the most recent ifort version at
> http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/
>
> Recommended options for system linuxifc are:
> Compiler options: -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
> Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread
> -lm -ldl -liomp5
> Preprocessor flags: '-DParallel'
> R_LIB (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread
> -lmkl_core
>
> Current settings:
> O Compiler options: -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
> L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
> -lpthread -lm -ldl -liomp5
> P Preprocessor flags '-DParallel'
> R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread
> -lmkl_core
> X LIBX options:
> LIBXC-LIBS:
>
> PO Parallel options
>
> S Save and Quit
> Q Quit and abandon changes
>
> To change an item select option.
>
> Selection:
>
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