utilities_awk_scripts
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utilities_awk_scripts [2013/08/29 11:54] – daniel | utilities_awk_scripts [2018/01/06 10:44] (current) – removed daniel | ||
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- | ~~NOTOC~~ | ||
- | ====== Utilities / Awk scripts ====== | ||
- | ---- | ||
- | |||
- | There are several awk scripts available in the potfit/ | ||
- | Most of them are no longer maintained, however, they might still be useful. | ||
- | |||
- | To install them to your ${HOME}/ | ||
- | make awkscripts | ||
- | |||
- | Note: This command has to be run in the /util/old directory and not in the / | ||
- | |||
- | ==== add_type.awk | ||
- | |||
- | add_type adds potentials for another atom type to an existing EAM potential. | ||
- | |||
- | Usage: | ||
- | add_type.awk orig_eam.pt add_eam.pt cross_pair1.pt ... | ||
- | |||
- | '' | ||
- | |||
- | '' | ||
- | '' | ||
- | '' | ||
- | |||
- | The potentials are rearranged in the proper order. The resulting potential is written to standard output. | ||
- | |||
- | ==== combine_eam.awk | ||
- | |||
- | combine_eam.awk combines single potentials from separate files into a single potential file. | ||
- | |||
- | Usage: | ||
- | combine_eam.awk potential1.pt potential2.pt .... | ||
- | |||
- | where '' | ||
- | |||
- | Combines all potentials into one single potential file written to standard output. Can be used to combine three potentials to form an EAM potential, but will combine any files containing only a single potential. | ||
- | |||
- | ==== genpot.awk | ||
- | |||
- | genpot is an interactive AWK script that generates an interpolated representation of an analytic potential with an arbitrary number of parameters. | ||
- | |||
- | Usage: | ||
- | genpot.awk | ||
- | |||
- | genpot takes no parameters, however the parameters of the potentials are read from standard input and may of course be supplied through a pipe (one parameter on each line). The sequence of the parameters is as follows: | ||
- | |||
- | '' | ||
- | '' | ||
- | '' | ||
- | '' | ||
- | '' | ||
- | |||
- | genpot does not verify or validate any parameter or input value. | ||
- | |||
- | Potential functions supported: | ||
- | |||
- | < | ||
- | | ||
- | | ||
- | | ||
- | | ||
- | </ | ||
- | |||
- | ==== lammpseam2potfit.awk | ||
- | |||
- | Converts a [[http:// | ||
- | |||
- | Usage: | ||
- | lammpseam2potfit.awk < | ||
- | |||
- | ''< | ||
- | Command writes a //potfit// tabulated [[EAM|EAM potential files]] [[Potential files# | ||
- | to standard output. Atom types are sorted alphabetically. | ||
- | |||
- | **ATTENTION: | ||
- | |||
- | In general, the resulting potential will have way too many sampling points to be used in a // | ||
- | optimization and needs to be downsampled considerably. However, the main purpose of this utility is to | ||
- | convert a LAMMPS potential (sampling points equidistant in //r//) to | ||
- | [[http:// | ||
- | by using //potfit// potentials type 3 as an intermediate stage. A //potfit// run with '' | ||
- | used to convert the potential to [[IMD]] format, controlled | ||
- | parameters. | ||
utilities_awk_scripts.1377770070.txt.gz · Last modified: 2013/08/29 11:54 by daniel