LAMMPS scripts

Before using it

Edit the bash_profile file.

vi ~/.bash_profile

Add the following codes at the end of bash_profile file.

PATH=$PATH:$HOME/bin

export PATH

1. Make you terminal colorful

Add the following codes at the end of bash_profile file. (Useful for Hiporgator users)

export PS1="\[\033[36m\]\u\[\033[m\]@\[\033[32m\]\h:\[\033[33;1m\]\w\[\033[m\]\$ "

export CLICOLOR=1

export LSCOLORS=ExFxBxDxCxegedabagacad

alias ls='ls -GFh'

2. Clear some useful files in your job folder

Creat a file named qclear_all move it into the ~/bin folder

Add the following codes in the qclear_all file.

#!/bin/sh

rm *.out *.log *.err log.lammps

rm -r data sav

mkdir data sav

Add excution permission to this file.

chmod u+x qclear_all

3. Display every loop result

Run this command in the terminal

grep 'Step Temp' log.lammps|head -n 1;grep -B1 'Loop time' log.lammps | awk '{if (NR%3==1) print $0}'