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rLAMMPS lammps
compute_temp_deform_eff.html
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<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/deform/eff command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID temp/deform/eff
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>temp/deform/eff = style name of this compute command
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute myTemp all temp/deform/eff
</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, after subtracting out a streaming velocity induced by the
simulation box changing size and/or shape, for example in a
non-equilibrium MD (NEMD) simulation. The size/shape change is
induced by use of the <A HREF = "fix_deform_eff.html">fix deform/eff</A> command. A
compute of this style is created by the <A HREF = "fix_nvt_sllod_eff.html">fix
nvt/sllod/eff</A> command to compute the thermal
temperature of atoms for thermostatting purposes. A compute of this
style can also be used by any command that computes a temperature,
e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_nh.html">fix npt/eff</A>,
etc.
</P>
<P>The calculation performed by this compute is exactly like that
described by the <A HREF = "compute_temp_deform.html">compute temp/deform</A>
command, except that the formula for the temperature includes the
radial electron velocity contributions, as discussed by the <A HREF = "compute_temp_eff.html">compute
temp/eff</A> command. Note that only the
translational degrees of freedom for each nuclei or electron are
affected by the streaming velocity adjustment. The radial velocity
component of the electrons is not affected.
</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_ramp.html">compute temp/ramp</A>, <A HREF = "fix_deform_eff.html">fix
deform/eff</A>, <A HREF = "fix_nvt_sllod_eff.html">fix
nvt/sllod/eff</A>
</P>
<P><B>Default:</B> none
</P>
</HTML>
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