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# MOST USERS CAN IGNORE THIS FILE
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# Unfortunately, as of 2014-4-19, the system.data and system.in.settings file
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# which are created by moltemplate.sh contain a lot of irrelevant information,
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# such as definition of parameters for atom types not present in the current
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# system. This extra information takes up about 1 MB.
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# This appears to be harmless.
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# (Loading this extra information does not seem to slow down LAMMPS.)
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# --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK ---------
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# However if you want to eliminate this junk from these files
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# For now, we can strip this out using ltemplify.py to build a new .lt file.
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# I suggest you do this in a temporary_directory
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# now run ltemplify.py
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ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt
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rm -rf ../system.data ../system.in* # these old lammps files no longer needed
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# This creates a new .LT file named "system.lt" in the local directory.
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# The ltemplify.py script also does not copy the boundary dimensions.
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# We must do this manually.
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# If you did NOT throw away the "Data Boundary" file usually located in
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# "moltemplate_files/output_ttree/Data Boundary"
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# then you can copy that information from this file into system.lt
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echo "write_once(\"Data Boundary\") {" >> system.lt
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cat "../moltemplate_files/output_ttree/Data Boundary" >> system.lt
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# Now, run moltemplate on this new .LT file.
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moltemplate.sh system.lt
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# This will create: "system.data" "system.in.init" "system.in.settings."
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# That's it. The new "system.data" and system.in.* files should
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# be ready to run in LAMMPS.
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# Now copy the system.data and system.in.* files to the place where
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# you plan to run moltemplate
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mv -f system.data system.in.* ../
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# Now delete all of the temporary files we generated