git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3495 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-12-03 23:58:11 +00:00
parent 20a14aba67
commit a867da2a14
60 changed files with 514 additions and 242 deletions

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@ -56,10 +56,11 @@ inertia for a sphere and w is the particle's angular velocity.
as spheres, not disks, meaning their moment of inertia will be the
same as in 3d.
</P>
<P>A 6-component kinetic energy tensor is also calculated by this
compute. The formula for the components of the tensor is the same as
the above formulas, except that v^2 and w^2 are replaced by vx*vy and
wx*wy for the xy component.
<P>A kinetic energy tensor, stored as a 6-element vector, is also
calculated by this compute. The formula for the components of the
tensor is the same as the above formulas, except that v^2 and w^2 are
replaced by vx*vy and wx*wy for the xy component. The 6 components of
the vector are ordered xx, yy, zz, xy, xz, yz.
</P>
<P>The number of atoms contributing to the temperature is assumed to be
constant for the duration of the run; use the <I>dynamic</I> option of the
@ -88,6 +89,13 @@ thermostatting.
</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#4_15">this
section</A> for an overview of LAMMPS output
options.
</P>
<P>The scalar value calculated by this compute is "intensive", meaning it
is independent of the number of atoms in the simulation. The vector
values are "extensive", meaning they scale with the number of atoms in