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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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