2006-09-28 03:51:49 +08:00
|
|
|
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.
|
|
|
|
|
|
|
|
|
|
|
2006-11-23 06:45:59 +08:00
|
|
|
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.
|
