Homec4science
Diffusion lammps (lammm-devel) Browse

lammps/doc/compute_temp_region_eff.html
2eeae0aade06lammm-devel

Last Change
Raw File

compute_temp_region_eff.html
View Options

<HTML>
<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>
</CENTER>
<HR>
<H3>compute temp/region/eff command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID temp/region/eff region-ID
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>temp/region/eff = style name of this compute command
<LI>region-ID = ID of region to use for choosing atoms
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute mine flow temp/region/eff boundary
</PRE>
<P><B>Description:</B>
</P>
<P>Define a computation that calculates the temperature of a group of
nuclei and electrons in the <A HREF = "pair_eff.html">electron force field</A>
model, within a geometric region using the electron force field. A
compute of this style can be used by commands that compute a
temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>.
</P>
<P>The operation of this compute is exactly like that described by the
<A HREF = "compute_temp_region.html">compute temp/region</A> command, except that
the formula for the temperature itself includes the radial electron
velocity contributions, as discussed by the <A HREF = "compute_temp_eff.html">compute
temp/eff</A> command.
</P>
<P><B>Output info:</B>
</P>
<P>This compute calculates a global scalar (the temperature) and a global
vector of length 6 (KE tensor), which can be accessed by indices 1-6.
These values can be used by any command that uses global scalar or
vector values from a compute as input. See <A HREF = "Section_howto.html#howto_15">this
section</A> for an overview of LAMMPS output
options.
</P>
<P>The scalar value calculated by this compute is "intensive". The
vector values are "extensive".
</P>
<P>The scalar value will be in temperature <A HREF = "units.html">units</A>. The
vector values will be in energy <A HREF = "units.html">units</A>.
</P>
<P><B>Restrictions:</B>
</P>
<P>This compute is part of the USER-EFF package. It is only enabled if
LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
LAMMPS</A> section for more info.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "compute_temp_region.html">compute temp/region</A>, <A HREF = "compute_temp_eff.html">compute
temp/eff</A>, <A HREF = "compute_pressure.html">compute
pressure</A>
</P>
<P><B>Default:</B> none
</P>
</HTML>
c4science · Help