56 lines
1.4 KiB
Plaintext
56 lines
1.4 KiB
Plaintext
"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 bond command :h3
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[Syntax:]
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compute ID group-ID bond bstyle :pre
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ID, group-ID are documented in "compute"_compute.html command
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bond = style name of this compute command
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bstyle = style name of a bond style that calculates additional values :ul
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[Examples:]
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compute 1 all bond harmonic
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compute 2 all bond morse :pre
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[Description:]
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Define a computation that extracts additional values calculated by a
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bond 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 {bstyle} must be a bond style used in your simulation
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either by itself or as a sub-style in a "bond_style hybrid"_bond_hybrid.html
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command.
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This compute is useful when using "bond_style hybrid"_bond_hybrid.html
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if you want to know the portion of the total energy contributed by one
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sub-style.
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[Output info:]
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This compute calculates a global scalar which is the contribution of
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the named bond style to the bond energy {ebond}.
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The scalar value calculated by this compute is "extensive" and will be
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in energy "units"_units.html.
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[Restrictions:] none
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[Related commands:]
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"compute pe"_compute_pe.html, "compute pair"_compute_pair.html
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[Default:]
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The default for {evalue} is {ebond}.
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