forked from lijiext/lammps
70 lines
2.4 KiB
HTML
70 lines
2.4 KiB
HTML
<HTML>
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<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
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<HR>
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<H3>compute temp/region/eff command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>compute ID group-ID temp/region/eff region-ID
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
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<LI>temp/region/eff = style name of this compute command
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<LI>region-ID = ID of region to use for choosing atoms
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>compute mine flow temp/region/eff boundary
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Define a computation that calculates the temperature of a group of
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nuclei and electrons in the <A HREF = "pair_eff.html">electron force field</A>
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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. <A HREF = "thermo_modify.html">thermo_modify</A>.
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</P>
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<P>The operation of this compute is exactly like that described by the
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<A HREF = "compute_temp_region.html">compute temp/region</A> 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 <A HREF = "compute_temp_eff.html">compute
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temp/eff</A> command.
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</P>
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<P><B>Output info:</B>
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</P>
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<P>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 <A HREF = "Section_howto.html#howto_15">this
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section</A> for an overview of LAMMPS output
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options.
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</P>
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<P>The scalar value calculated by this compute is "intensive". The
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vector values are "extensive".
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</P>
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<P>The scalar value will be in temperature <A HREF = "units.html">units</A>. The
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vector values will be in energy <A HREF = "units.html">units</A>.
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</P>
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<P><B>Restrictions:</B>
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</P>
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<P>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 <A HREF = "Section_start.html#start_3">Making
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LAMMPS</A> section for more info.
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</P>
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "compute_temp_region.html">compute temp/region</A>, <A HREF = "compute_temp_eff.html">compute
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temp/eff</A>, <A HREF = "compute_pressure.html">compute
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pressure</A>
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</P>
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<P><B>Default:</B> none
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</P>
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</HTML>
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