forked from lijiext/lammps
84 lines
2.0 KiB
Plaintext
Executable File
84 lines
2.0 KiB
Plaintext
Executable File
README.txt
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lmp2cfg
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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) AtomEye( http://164.107.79.177/Archive/Graphics/A/) good as of 8/1/04
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5) A sense of adventure and humor
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II. Introduction
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The lmp2cfg program converts a LAMMPS atom dump file into a series of .cfg
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files.(000001.cfg, 000002.cfg,...). These files can be read into AtomEye
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and made into a movie or viewed indivdually.
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III. Compiling the program
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The program should comply with either command f77 lmp2cfg.f or
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g77 lmp2cfg.f
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IV. Running the program
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You need to create a user input file. In the examples folder you will find
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an example input script, LAMMPS dump file, and the correct .cfg output.
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The input script reads like this:
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2898 #total number of atoms in system (may be more than in dump)
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7 #number of atom types in your LAMMPS file
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'dump.atom' #name of the LAMMPS dump file, you need the ' '
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1 #first frame
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10 #last frame
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1 #first atom type
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26.98154 #atomic weight
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'ao' #atom name
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2 #second atom type
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15.9994 #atomic weight
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'oh' #atom name
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Make sure the input file and the atom dump file are in the same folder.
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On the command line type
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lmp2cfg < input_file.txt > out
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You should get several .cfg files. For reading into AtomEye and making
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movies see the AtomEye homepage.
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If you get an error like:
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open: 'new' file exists
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apparent state: unit 21 named 00001.cfg
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lately writing sequential formatted external IO
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Abort
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you need to first remove old copies of the cfg files.
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If you get an error like:
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open: No such file or directory
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apparent state: unit 9 named dump.atom
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last format: list io
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lately reading direct formatted external IO
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Abort
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you need to check that the name of the dump file matches the name
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in the input file, and that you enclosed it in single quotes.
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