mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1573 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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@ -335,8 +335,8 @@ description:
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<DIV ALIGN=center><TABLE BORDER=1 >
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<DIV ALIGN=center><TABLE BORDER=1 >
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<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>
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<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>
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<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>
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<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>
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<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>
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<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>
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<TR ALIGN="center"><TD ><A HREF = "compute_temp_region.html">temp/region</A>
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<TR ALIGN="center"><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A>
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</TD></TR></TABLE></DIV>
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</TD></TR></TABLE></DIV>
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<P>These are compute styles contributed by users, which can be used if
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<P>These are compute styles contributed by users, which can be used if
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@ -452,6 +452,7 @@ description:
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"stress/atom"_compute_stress_atom.html,
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"stress/atom"_compute_stress_atom.html,
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"temp"_compute_temp.html,
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"temp"_compute_temp.html,
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"temp/asphere"_compute_temp_asphere.html,
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"temp/asphere"_compute_temp_asphere.html,
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"temp/com"_compute_temp_com.html,
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"temp/deform"_compute_temp_deform.html,
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"temp/deform"_compute_temp_deform.html,
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"temp/dipole"_compute_temp_dipole.html,
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"temp/dipole"_compute_temp_dipole.html,
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"temp/partial"_compute_temp_partial.html,
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"temp/partial"_compute_temp_partial.html,
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@ -123,6 +123,7 @@ available in LAMMPS:
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<LI><A HREF = "compute_stress_atom.html">stress/atom</A> - stress tensor for each atom
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<LI><A HREF = "compute_stress_atom.html">stress/atom</A> - stress tensor for each atom
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<LI><A HREF = "compute_temp.html">temp</A> - temperature of group of atoms
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<LI><A HREF = "compute_temp.html">temp</A> - temperature of group of atoms
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<LI><A HREF = "compute_temp_asphere.html">temp/asphere</A> - temperature of aspherical particles
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<LI><A HREF = "compute_temp_asphere.html">temp/asphere</A> - temperature of aspherical particles
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<LI><A HREF = "compute_temp_com.html">temp/com</A> - temperature after subtracting c-o-m velocity
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<LI><A HREF = "compute_temp_deform.html">temp/deform</A> - temperature excluding box deformation velocity
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<LI><A HREF = "compute_temp_deform.html">temp/deform</A> - temperature excluding box deformation velocity
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<LI><A HREF = "compute_temp_dipole.html">temp/dipole</A> - temperature of point dipolar particles
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<LI><A HREF = "compute_temp_dipole.html">temp/dipole</A> - temperature of point dipolar particles
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<LI><A HREF = "compute_temp_partial.html">temp/partial</A> - temperature excluding one or more dimensions of velocity
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<LI><A HREF = "compute_temp_partial.html">temp/partial</A> - temperature excluding one or more dimensions of velocity
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@ -120,6 +120,7 @@ available in LAMMPS:
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"stress/atom"_compute_stress_atom.html - stress tensor for each atom
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"stress/atom"_compute_stress_atom.html - stress tensor for each atom
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"temp"_compute_temp.html - temperature of group of atoms
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"temp"_compute_temp.html - temperature of group of atoms
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"temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles
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"temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles
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"temp/com"_compute_temp_com.html - temperature after subtracting c-o-m velocity
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"temp/deform"_compute_temp_deform.html - temperature excluding box deformation velocity
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"temp/deform"_compute_temp_deform.html - temperature excluding box deformation velocity
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"temp/dipole"_compute_temp_dipole.html - temperature of point dipolar particles
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"temp/dipole"_compute_temp_dipole.html - temperature of point dipolar particles
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"temp/partial"_compute_temp_partial.html - temperature excluding one or more dimensions of velocity
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"temp/partial"_compute_temp_partial.html - temperature excluding one or more dimensions of velocity
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@ -0,0 +1,72 @@
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<HTML>
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<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>
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</CENTER>
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<HR>
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<H3>compute temp/com command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>compute ID group-ID temp/com
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
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<LI>temp/com = style name of this compute command
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>compute 1 all temp/com
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compute myTemp mobile temp/com
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Define a computation that calculates the temperature of a group of
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atoms, after subtracting out the center-of-mass velocity of the group.
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This is useful if the group is expected to have a non-zero net
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velocity for some reason. A compute of this style can be used by any
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command that computes a temperature,
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e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
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temp/rescale</A>, <A HREF = "fix_npt.html">fix npt</A>, etc.
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</P>
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<P>The temperature is calculated by the formula KE = dim/2 N k T, where
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KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
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dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
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in the group, k = Boltzmann constant, and T = temperature.
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</P>
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<P>A 6-component kinetic energy tensor is also calculated by this compute
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for use in the computation of a pressure tensor. The formula for the
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components of the tensor is the same as the above formula, except that
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v^2 is replaced by vx * vy for the xy component, etc.
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</P>
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<P>The number of atoms contributing to the temperature is assumed to be
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constant for the duration of the run; use the <I>dynamic</I> option of the
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<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
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</P>
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<P>This compute subtracts out degrees-of-freedom due to fixes that
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constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
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<A HREF = "fix_rigid.html">fix rigid</A>. This means the temperature of groups of
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atoms that include these constraints will be computed correctly. If
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needed, the subtracted degrees-of-freedom can be altered using the
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<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
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</P>
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<P><B>Output info:</B>
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</P>
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<P>The scalar value calculated by this compute is "intensive", meaning it
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is independent of the number of atoms in the simulation. The vector
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values are "extensive", meaning they scale with the number of atoms in
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the simulation.
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</P>
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<P><B>Restrictions:</B> none
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</P>
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "compute_temp.html">compute temp</A>
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</P>
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<P><B>Default:</B> none
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</P>
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</HTML>
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@ -0,0 +1,67 @@
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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compute temp/com command :h3
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[Syntax:]
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compute ID group-ID temp/com :pre
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ID, group-ID are documented in "compute"_compute.html command
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temp/com = style name of this compute command :ul
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[Examples:]
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compute 1 all temp/com
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compute myTemp mobile temp/com :pre
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[Description:]
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Define a computation that calculates the temperature of a group of
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atoms, after subtracting out the center-of-mass velocity of the group.
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This is useful if the group is expected to have a non-zero net
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velocity for some reason. A compute of this style can be used by any
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command that computes a temperature,
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e.g. "thermo_modify"_thermo_modify.html, "fix
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temp/rescale"_fix_temp_rescale.html, "fix npt"_fix_npt.html, etc.
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The temperature is calculated by the formula KE = dim/2 N k T, where
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KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
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dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
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in the group, k = Boltzmann constant, and T = temperature.
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A 6-component kinetic energy tensor is also calculated by this compute
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for use in the computation of a pressure tensor. The formula for the
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components of the tensor is the same as the above formula, except that
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v^2 is replaced by vx * vy for the xy component, etc.
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The number of atoms contributing to the temperature is assumed to be
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constant for the duration of the run; use the {dynamic} option of the
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"compute_modify"_compute_modify.html command if this is not the case.
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This compute subtracts out degrees-of-freedom due to fixes that
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constrain molecular motion, such as "fix shake"_fix_shake.html and
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"fix rigid"_fix_rigid.html. This means the temperature of groups of
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atoms that include these constraints will be computed correctly. If
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needed, the subtracted degrees-of-freedom can be altered using the
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{extra} option of the "compute_modify"_compute_modify.html command.
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[Output info:]
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The scalar value calculated by this compute is "intensive", meaning it
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is independent of the number of atoms in the simulation. The vector
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values are "extensive", meaning they scale with the number of atoms in
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the simulation.
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[Restrictions:] none
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[Related commands:]
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"compute temp"_compute_temp.html
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[Default:] none
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Reference in New Issue