Update compute_temp_profile.rst

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Aidan Thompson
2022-04-22 14:21:57 -06:00
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@ -77,17 +77,17 @@ bin, its thermal velocity will thus be 0.0.
After the spatially-averaged velocity field has been subtracted from After the spatially-averaged velocity field has been subtracted from
each atom, the temperature is calculated by the formula each atom, the temperature is calculated by the formula
KE = (dim\*N - stream\*Nx\*Ny\*Nz - extra ) k T/2, where KE = total *KE* = (*dim\*N* - *Ns\*Nx\*Ny\*Nz* - *extra* ) *k* *T*/2, where *KE* = total
kinetic energy of the group of atoms (sum of 1/2 m v\^2), dim = 2 kinetic energy of the group of atoms (sum of 1/2 *m* *v*\^2), *dim* = 2
or 3 = dimensionality of the simulation, stream = 0, 1, 2 or 3 for or 3 = dimensionality of the simulation, *Ns* = 0, 1, 2 or 3 for
streaming velocity subtracted in 0, 1, 2 or 3 dimensions, extra = extra streaming velocity subtracted in 0, 1, 2 or 3 dimensions, *extra* = extra
degrees-of-freedom, N = number of atoms in the group, k = Boltzmann degrees-of-freedom, *N* = number of atoms in the group, *k* = Boltzmann
constant, and T = temperature. The stream\*Nx\*Ny\*Nz term is degrees constant, and *T* = temperature. The *Ns\*Nx\*Ny\*Nz* term is degrees
of freedom subtracted to adjust for the removal of the center-of-mass of freedom subtracted to adjust for the removal of the center-of-mass
velocity in each direction of the Nx\*Ny\*Nz bins, as discussed in the velocity in each direction of the *Nx\*Ny\*Nz* bins, as discussed in the
:ref:`(Evans) <Evans1>` paper. The extra term defaults to (dim - stream) :ref:`(Evans) <Evans1>` paper. The extra term defaults to (*dim* - *Ns*)
and accounts for overall conservation of center-of-mass velocity across and accounts for overall conservation of center-of-mass velocity across
the group in directions where streaming velocity is not subtracted. This the group in directions where streaming velocity is *not* subtracted. This
can be altered using the *extra* option of the can be altered using the *extra* option of the
:doc:`compute_modify <compute_modify>` command. :doc:`compute_modify <compute_modify>` command.
@ -95,9 +95,9 @@ If the *out* keyword is used with a *tensor* value, which is the
default, a kinetic energy tensor, stored as a 6-element vector, is default, a kinetic energy tensor, stored as a 6-element vector, is
also calculated by this compute for use in the computation of a also calculated by this compute for use in the computation of a
pressure tensor. The formula for the components of the tensor is the 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 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, the xy component, etc. The 6 components of the vector are ordered *xx,
yy, zz, xy, xz, yz. yy, zz, xy, xz, yz.*
If the *out* keyword is used with a *bin* value, the count of atoms If the *out* keyword is used with a *bin* value, the count of atoms
and computed temperature for each bin are stored for output, as an and computed temperature for each bin are stored for output, as an
@ -133,10 +133,12 @@ needed, the subtracted degrees-of-freedom can be altered using the
calculated temperature for each bin includes the degrees-of-freedom calculated temperature for each bin includes the degrees-of-freedom
adjustment described in the preceding paragraph for fixes that adjustment described in the preceding paragraph for fixes that
constrain molecular motion, as well as the adjustment due to constrain molecular motion, as well as the adjustment due to
the *extra* option (which defaults to dim - stream as described above), the *extra* option (which defaults to *dim* - *Ns* as described above),
by fractionally applying them based on the fraction of atoms in each by fractionally applying them based on the fraction of atoms in each
bin, so that the degrees-of-freedom summed over all bins is consistent bin. As a result, the bin degrees-of-freedom summed over all bins exactly
with the degrees-of-freedom in the scalar temperature calculation. equals the degrees-of-freedom used in the scalar temperature calculation,
:math:`\Sigma N_{DOF_i} = N_{DOF}` and the corresponding relation for temperature
is also satisfied :math:`\Sigma N_{DOF_i} T_i = N_{DOF} T`
See the :doc:`Howto thermostat <Howto_thermostat>` doc page for a See the :doc:`Howto thermostat <Howto_thermostat>` doc page for a
discussion of different ways to compute temperature and perform discussion of different ways to compute temperature and perform