forked from lijiext/lammps
65 lines
2.0 KiB
Plaintext
65 lines
2.0 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 pair command :h3
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[Syntax:]
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compute ID group-ID pair pstyle :pre
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ID, group-ID are documented in "compute"_compute.html command
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pair = style name of this compute command
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pstyle = style name of a pair style that calculates additional values :ul
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[Examples:]
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compute 1 all pair gauss
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compute 1 all pair reax :pre
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[Description:]
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Define a computation that extracts additional values calculated by a
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pair style, sums them across processors, and makes them accessible for
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output or further processing by other commands. The group specified
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for this command is ignored.
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The specified {pstyle} must be a pair style that produces additional
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values. If a "hybrid pair style"_pair_hybrid.html is used, then
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{pstyle} should be the name of a sub-style.
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All pair styles tally a potential energy, which is accessed by the
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"compute pe"_compute_pe.html and "compute
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pe/atom"_compute_pe_atom.html commands. Some pair styles tally one or
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more additional values, such as a breakdown of the total pair
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potential energy into sub-categories. See the doc page for
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"individual pair styles"_pair_style.html for info on these values.
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The compute pair command lets you access this data as a global vector
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of values and then use other "output options"_Section_howto.html#4_15
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that work with "compute commands"_compute.html to see or use the
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values.
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[Output info:]
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This compute calculates a global vector of length >= 1, as determined
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by the pair style. These values can be used by any command that uses
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global vector 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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The vector values calculated by this compute are "extensive". They
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are in whatever units the pair style produces.
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[Restrictions:] none
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[Related commands:]
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"compute pe"_compute_pe.html
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[Default:] none
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