30 lines
874 B
Bash
Executable File
30 lines
874 B
Bash
Executable File
# Use these commands to generate the LAMMPS input script and data file
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# (and other auxilliary files):
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# Create LAMMPS input files this way:
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cd moltemplate_files
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# run moltemplate
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moltemplate.sh -atomstyle full system.lt
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# This will generate various files with names ending in *.in* and *.data.
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# These files are the input files directly read by LAMMPS. Move them to
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# the parent directory (or wherever you plan to run the simulation).
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mv -f system.in* system.data ../
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# We will also need the "Al99.eam.alloy" file:
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#cp -f Al99.eam.alloy ../
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# This file was downloaded from:
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# http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
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# Optional:
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# The "./output_ttree/" directory is full of temporary files generated by
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# moltemplate. They can be useful for debugging, but are usually thrown away.
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rm -rf output_ttree/
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cd ../
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