2010-09-02 03:53:20 +08:00
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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 temp/deform/eff command :h3
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[Syntax:]
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compute ID group-ID temp/deform/eff :pre
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ID, group-ID are documented in "compute"_compute.html command
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temp/deform/eff = style name of this compute command :ul
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[Examples:]
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compute myTemp all temp/deform/eff :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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2010-09-02 04:17:25 +08:00
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nuclei and electrons in the "electron force field"_pair_eff.html
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model, after subtracting out a streaming velocity induced by the
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simulation box changing size and/or shape, for example in a
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non-equilibrium MD (NEMD) simulation. The size/shape change is
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induced by use of the "fix deform/eff"_fix_deform_eff.html command. A
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compute of this style is created by the "fix
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nvt/sllod/eff"_fix_nvt_sllod_eff.html command to compute the thermal
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temperature of atoms for thermostatting purposes. A compute of this
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style can also be used by any command that computes a temperature,
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e.g. "thermo_modify"_thermo_modify.html, "fix npt/eff"_fix_nh.html,
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etc.
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2010-09-02 03:53:20 +08:00
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The calculation performed by this compute is exactly like that
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described by the "compute temp/deform"_compute_temp_deform.html
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command, except that the formula for the temperature includes the
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radial electron velocity contributions, as discussed by the "compute
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temp/eff"_compute_temp_eff.html command. Note that only the
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translational degrees of freedom for each nuclei or electron are
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affected by the streaming velocity adjustment. The radial velocity
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component of the electrons is not affected.
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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#4_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#2_3 section for more info.
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[Related commands:]
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"compute temp/ramp"_compute_temp_ramp.html, "fix
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deform/eff"_fix_deform_eff.html, "fix
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nvt/sllod/eff"_fix_nvt_sllod_eff.html
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[Default:] none
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