forked from lijiext/lammps
79 lines
2.2 KiB
Plaintext
Executable File
79 lines
2.2 KiB
Plaintext
Executable File
README.txt
|
|
|
|
lmp2traj
|
|
|
|
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) LAMMPS
|
|
5) A graphing program that can do contours
|
|
6) A sense of adventure and humor
|
|
|
|
II. Introduction
|
|
|
|
This program will take a LAMMPS atom dump file and provide the following three
|
|
files.
|
|
1) data for making contour maps
|
|
2) density profile
|
|
3) dipole information
|
|
|
|
III. Compiling the program
|
|
|
|
To compile the program run either ./f77 lmp2traj.f or
|
|
./g77 traj.f
|
|
|
|
IV. Running the program
|
|
|
|
First you need to create a user input file. There is an example of an input file
|
|
in the examples folder.
|
|
|
|
The input file reads like this:
|
|
|
|
'atom' # dump file name, needs the ' '
|
|
1 # first frame
|
|
60 # last frame
|
|
38.26119 # x dimension of the box
|
|
44.26119 # y dimension of the box
|
|
48.33150 # z dimension of the box
|
|
90. # angles of the box, always 90
|
|
90. # angles of the box, always 90
|
|
90. # angles of the box, always 90
|
|
82844.6 # volumne of the box in cubic Angstroms
|
|
5 # water oxygen atom type from LAMMPS (#)
|
|
6 # water hydrogen atom type from LAMMPS(#)
|
|
0. # leave at 0
|
|
5. # number of atom types
|
|
0. # z shift leave at 0
|
|
5. # number of density maps
|
|
'Surface (1) ho' # Enter name/description of atom
|
|
2 # atom type number from LAMMPS
|
|
'ho' # Column name for data
|
|
0 # Defines inner sphere, in A
|
|
48.3 # Defines out sphere, in A
|
|
|
|
|
|
Make sure you have the input file and the LAMMPS atom dump file in the same
|
|
directory.
|
|
|
|
To run the program type
|
|
lmp2traj < inp_file.txt > out
|
|
|
|
This should give you three files like in the examples/output folder.
|
|
|
|
|
|
|
|
|
|
|