forked from lijiext/lammps
79 lines
2.3 KiB
Plaintext
79 lines
2.3 KiB
Plaintext
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README.txt
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lmp2traj
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Version 1.0
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Ara Kooser
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8/1/04
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Contents
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I. Before you start
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II. Introduction
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III. Compiling the program
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IV. Running the program
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I. Before you start
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1) Read the READMEFIRST file
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2) You will need either f77 or g77 compiler
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3) A text editor (VI or emacs)
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4) LAMMPS
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5) A graphing program that can do contours
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6) A sense of adventure and humor
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II. Introduction
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This program will take a LAMMPS atom dump file and provide the following three
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files.
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1) data for making contour maps
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2) density profile
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3) dipole information
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III. Compiling the program
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To compile the program run either ./f77 lmp2traj.f or
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./g77 traj.f
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IV. Running the program
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First you need to create a user input file. There is an example of an input file
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in the examples folder.
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The input file reads like this:
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'atom' # dump file name, needs the ' '
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1 # first frame
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60 # last frame
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38.26119 # x dimension of the box
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44.26119 # y dimension of the box
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48.33150 # z dimension of the box
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90. # angles of the box, always 90
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90. # angles of the box, always 90
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90. # angles of the box, always 90
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82844.6 # volumne of the box in cubic Angstroms
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5 # water oxygen atom type from LAMMPS (#)
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6 # water hydrogen atom type from LAMMPS(#)
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0. # leave at 0
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5. # number of atom types
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0. # z shift leave at 0
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5. # number of density maps
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'Surface (1) ho' # Enter name/description of atom
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2 # atom type number from LAMMPS
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'ho' # Column name for data
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0 # Defines inner sphere, in A
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48.3 # Defines out sphere, in A
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Make sure you have the input file and the LAMMPS atom dump file in the same
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directory.
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To run the program type
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lmp2traj < inp_file.txt > out
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This should give you three files like in the examples/output folder.
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