lammps/doc/compute_temp.txt

"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

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:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)

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compute temp command :h3
compute temp/cuda command :h3

[Syntax:]

compute ID group-ID temp :pre

ID, group-ID are documented in "compute"_compute.html command
temp = style name of this compute command :ul

[Examples:]

compute 1 all temp
compute myTemp mobile temp :pre

[Description:]

Define a computation that calculates the temperature of a group of
atoms.  A compute of this style can be used by any command that
computes a temperature, e.g. "thermo_modify"_thermo_modify.html, "fix
temp/rescale"_fix_temp_rescale.html, "fix npt"_fix_nh.html, etc.

The temperature is calculated by the formula KE = dim/2 N k T, where
KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
in the group, k = Boltzmann constant, and T = temperature.

A kinetic energy tensor, stored as a 6-element vector, is also
calculated by this compute for use in the computation of a pressure
tensor.  The formula for the components of the tensor is the same as
the above formula, except that v^2 is replaced by vx*vy for the xy
component, etc.  The 6 components of the vector are ordered xx, yy,
zz, xy, xz, yz.

The number of atoms contributing to the temperature is assumed to be
constant for the duration of the run; use the {dynamic} option of the
"compute_modify"_compute_modify.html command if this is not the case.

This compute subtracts out degrees-of-freedom due to fixes that
constrain molecular motion, such as "fix shake"_fix_shake.html and
"fix rigid"_fix_rigid.html.  This means the temperature of groups of
atoms that include these constraints will be computed correctly.  If
needed, the subtracted degrees-of-freedom can be altered using the
{extra} option of the "compute_modify"_compute_modify.html command.

A compute of this style with the ID of "thermo_temp" is created when
LAMMPS starts up, as if this command were in the input script:

compute thermo_temp all temp :pre

See the "thermo_style" command for more details.

See "this howto section"_Section_howto.html#howto_16 of the manual for
a discussion of different ways to compute temperature and perform
thermostatting.

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Styles with a {cuda} suffix are functionally the same as the
corresponding style without the suffix.  They have been optimized to
run faster, depending on your available hardware, as discussed in
"Section_accelerate"_Section_accelerate.html of the manual.  The
accelerated styles take the same arguments and should produce the same
results, except for round-off and precision issues.

These accelerated styles are part of the USER-CUDA package.  They are
only enabled if LAMMPS was built with that package.  See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.

You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.

See "Section_accelerate"_Section_accelerate.html of the manual for
more instructions on how to use the accelerated styles effectively.

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[Output info:]

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 "this
section"_Section_howto.html#howto_15 for an overview of LAMMPS output
options.

The scalar value calculated by this compute is "intensive".  The
vector are "extensive".

The scalar value will be in temperature "units"_units.html.  The
vector values will be in energy "units"_units.html.

[Restrictions:] none

[Related commands:]

"compute temp/partial"_compute_temp_partial.html, "compute
temp/region"_compute_temp_region.html, "compute
pressure"_compute_pressure.html

[Default:] none