forked from lijiext/lammps
65 lines
2.0 KiB
Plaintext
65 lines
2.0 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 temp/region/eff command :h3
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[Syntax:]
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compute ID group-ID temp/region/eff region-ID :pre
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ID, group-ID are documented in "compute"_compute.html command
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temp/region/eff = style name of this compute command
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region-ID = ID of region to use for choosing atoms :ul
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[Examples:]
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compute mine flow temp/region/eff boundary :pre
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[Description:]
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Define a computation that calculates the temperature of a group of
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nuclei and electrons in the "electron force field"_pair_eff.html
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model, within a geometric region using the electron force field. A
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compute of this style can be used by commands that compute a
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temperature, e.g. "thermo_modify"_thermo_modify.html.
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The operation of this compute is exactly like that described by the
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"compute temp/region"_compute_temp_region.html command, except that
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the formula for the temperature itself includes the radial electron
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velocity contributions, as discussed by the "compute
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temp/eff"_compute_temp_eff.html command.
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[Output info:]
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This compute calculates a global scalar (the temperature) and a global
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vector of length 6 (KE tensor), which can be accessed by indices 1-6.
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These values can be used by any command that uses global scalar or
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vector values from a compute as input. See "this
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section"_Section_howto.html#howto_15 for an overview of LAMMPS output
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options.
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The scalar value calculated by this compute is "intensive". The
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vector values are "extensive".
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The scalar value will be in temperature "units"_units.html. The
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vector values will be in energy "units"_units.html.
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[Restrictions:]
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This compute is part of the USER-EFF package. It is only enabled if
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LAMMPS was built with that package. See the "Making
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LAMMPS"_Section_start.html#start_3 section for more info.
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[Related commands:]
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"compute temp/region"_compute_temp_region.html, "compute
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temp/eff"_compute_temp_eff.html, "compute
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pressure"_compute_pressure.html
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[Default:] none
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