lammps/tools/lmp2cfg

README.txt



lmp2cfg



Version 1.0

Ara Kooser

8/1/04



Contents

I.   Before you start

II.  Introduction

III. Compiling the program

IV.  Running the program





I. Before you start



1) Read the READMEFIRST file

2) You will need either f77 or g77 compiler

3) A text editor (VI or emacs)

4) AtomEye( http://164.107.79.177/Archive/Graphics/A/) good as of 8/1/04

5) A sense of adventure and humor





II. Introduction



The lmp2cfg program converts a LAMMPS atom dump file into a series of .cfg

files.(000001.cfg, 000002.cfg,...). These files can be read into AtomEye

and made into a movie or viewed indivdually.





III. Compiling the program



The program should comply with either command f77 lmp2cfg.f or

g77 lmp2cfg.f



IV. Running the program



You need to create a user input file. In the examples folder you will find

an example input script, LAMMPS dump file, and the correct .cfg output. 

The input script reads like this:



7              #number of atom types in your LAMMPS file       

'dump.atom'    #name of the LAMMPS dump file, you need the ' '

1              #first frame

10             #last frame

1              #first atom type

26.98154       #atomic weight

'ao'           #atom name

2              #second atom type

15.9994        #atomic weight

'oh'           #atom name

 



Make sure the input file and the atom dump file are in the same folder.

On the command line type



lmp2cfg < input_file.txt > out



You should get several .cfg files. For reading into AtomEye and making

movies see the AtomEye homepage.





If you get an error like:



open: 'new' file exists

apparent state: unit 21 named 00001.cfg

lately writing sequential formatted external IO

Abort



you need to first remove old copies of the cfg files.



If you get an error like:



open: No such file or directory

apparent state: unit 9 named dump.atom

last format: list io

lately reading direct formatted external IO

Abort



you need to check that the name of the dump file matches the name

in the input file, and that you enclosed it in single quotes.