lammps/tools/lmp2traj

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.