forked from lijiext/lammps
69 lines
2.2 KiB
Plaintext
69 lines
2.2 KiB
Plaintext
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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compute improper/local command :h3
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[Syntax:]
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compute ID group-ID improper/local input1 input2 ... :pre
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ID, group-ID are documented in "compute"_compute.html command :ulb,l
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improper/local = style name of this compute command :l
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zero or more keywords may be appended :l
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keyword = {chi} :l
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{chi} = tabulate improper angles :pre
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:ule
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[Examples:]
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compute 1 all improper/local chi :pre
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[Description:]
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Define a computation that calculates properties of individual improper
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interactions. The number of datums generated, aggregated across all
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processors, equals the number of impropers in the system.
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The local data stored by this command is generated by looping over all
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the atoms owned on a processor and their impropers. An improper will
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only be included if all 4 atoms in the improper are in the specified
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compute group.
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The output {chi} will be in degrees.
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Note that as atoms migrate from processor to processor, there will be
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no consistent ordering of the entries within the local vector or array
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from one timestep to the next. The only consistency that is
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guaranteed is that the ordering on a particular timestep will be the
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same for local vectors or arrays generated by other compute commands.
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For example, improper output from the "compute
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property/local"_compute_property_local.html command can be combined
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with data from this command and output by the "dump local"_dump.html
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command in a consistent way.
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[Output info:]
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This compute calculates a local vector or local array depending on the
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number of keywords. The length of the vector or number of rows in the
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array is the number of impropers. If a single keyword is specified, a
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local vector is produced. If two or more keywords are specified, a
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local array is produced where the number of columns = the number of
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keywords. The vector or array can be accessed by any command that
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uses local values from a compute as input. See "this
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section"_Section_howto.html#4_15 for an overview of LAMMPS output
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options.
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[Restrictions:] none
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[Related commands:]
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"dump local"_dump.html, "compute
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property/local"_compute_property_local.html
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[Default:] none
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