(609a4dba) · Commits · 郑智淋 / lammps

doc/Section_commands.html

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		<DIV ALIGN=center><TABLE BORDER=1 >
		<TR ALIGN="center"><TD ><A HREF = "compute_centro_atom.html">centro/atom</A></TD><TD ><A HREF = "compute_coord_atom.html">coord/atom</A></TD><TD ><A HREF = "compute_displace_atom.html">displace/atom</A></TD><TD ><A HREF = "compute_group_group.html">group/group</A></TD><TD ><A HREF = "compute_ke_atom.html">ke/atom</A></TD><TD ><A HREF = "compute_pe.html">pe</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure</A></TD><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_rotate_dipole.html">rotate/dipole</A></TD><TD ><A HREF = "compute_rotate_gran.html">rotate/gran</A></TD><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "compute_temp.html">temp</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD><TD ><A HREF = "compute_temp_dipole.html">temp/dipole</A></TD><TD ><A HREF = "compute_temp_partial.html">temp/partial</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "compute_temp_region.html">temp/region</A>
		<TR ALIGN="center"><TD ><A HREF = "compute_temp.html">temp</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD><TD ><A HREF = "compute_temp_dipole.html">temp/dipole</A></TD><TD ><A HREF = "compute_temp_partial.html">temp/partial</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A>
		</TD></TR></TABLE></DIV>

		<P>These are compute styles contributed by users, which can be used if

doc/Section_commands.txt

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		"stress/atom"_compute_stress_atom.html,
		"temp"_compute_temp.html,
		"temp/asphere"_compute_temp_asphere.html,
		"temp/com"_compute_temp_com.html,
		"temp/deform"_compute_temp_deform.html,
		"temp/dipole"_compute_temp_dipole.html,
		"temp/partial"_compute_temp_partial.html,

doc/compute.html

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		<LI><A HREF = "compute_stress_atom.html">stress/atom</A> - stress tensor for each atom
		<LI><A HREF = "compute_temp.html">temp</A> - temperature of group of atoms
		<LI><A HREF = "compute_temp_asphere.html">temp/asphere</A> - temperature of aspherical particles
		<LI><A HREF = "compute_temp_com.html">temp/com</A> - temperature after subtracting c-o-m velocity
		<LI><A HREF = "compute_temp_deform.html">temp/deform</A> - temperature excluding box deformation velocity
		<LI><A HREF = "compute_temp_dipole.html">temp/dipole</A> - temperature of point dipolar particles
		<LI><A HREF = "compute_temp_partial.html">temp/partial</A> - temperature excluding one or more dimensions of velocity

doc/compute.txt

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		"stress/atom"_compute_stress_atom.html - stress tensor for each atom
		"temp"_compute_temp.html - temperature of group of atoms
		"temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles
		"temp/com"_compute_temp_com.html - temperature after subtracting c-o-m velocity
		"temp/deform"_compute_temp_deform.html - temperature excluding box deformation velocity
		"temp/dipole"_compute_temp_dipole.html - temperature of point dipolar particles
		"temp/partial"_compute_temp_partial.html - temperature excluding one or more dimensions of velocity

doc/compute_temp_com.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/com command
		</H3>
		<P><B>Syntax:</B>
		</P>
		<PRE>compute ID group-ID temp/com
		</PRE>
		<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
		<LI>temp/com = style name of this compute command
		</UL>
		<P><B>Examples:</B>
		</P>
		<PRE>compute 1 all temp/com
		compute myTemp mobile temp/com
		</PRE>
		<P><B>Description:</B>
		</P>
		<P>Define a computation that calculates the temperature of a group of
		atoms, after subtracting out the center-of-mass velocity of the group.
		This is useful if the group is expected to have a non-zero net
		velocity for some reason. A compute of this style can be used by any
		command that computes a temperature,
		e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
		temp/rescale</A>, <A HREF = "fix_npt.html">fix npt</A>, etc.
		</P>
		<P>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.
		</P>
		<P>A 6-component kinetic energy tensor 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.
		</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
		<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
		</P>
		<P>This compute subtracts out degrees-of-freedom due to fixes that
		constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
		<A HREF = "fix_rigid.html">fix rigid</A>. 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
		<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
		</P>
		<P><B>Output info:</B>
		</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
		the simulation.
		</P>
		<P><B>Restrictions:</B> none
		</P>
		<P><B>Related commands:</B>
		</P>
		<P><A HREF = "compute_temp.html">compute temp</A>
		</P>
		<P><B>Default:</B> none
		</P>
		</HTML>

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