(35813448) · Commits · 郑智淋 / lammps

doc/Section_commands.txt

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		@@ -388,7 +388,6 @@ of each style or click on the style itself for a full description:
		"efield"_fix_efield.html,
		"enforce2d"_fix_enforce2d.html,
		"freeze"_fix_freeze.html,
		"gran/diag"_fix_gran_diag.html,
		"gravity"_fix_gravity.html,
		"gyration"_fix_gyration.html,
		"heat"_fix_heat.html,
		@@ -441,10 +440,9 @@ description:
		"attribute/atom"_compute_attribute_atom.html,
		"centro/atom"_compute_centro_atom.html,
		"coord/atom"_compute_coord_atom.html,
		"ebond/atom"_compute_ebond_atom.html,
		"epair/atom"_compute_epair_atom.html,
		"ke/atom"_compute_ke_atom.html,
		"pe"_compute_pe.html,
		"pe/atom"_compute_pe_atom.html,
		"pressure"_compute_pressure.html,
		"rotate/dipole"_compute_rotate_dipole.html,
		"rotate/gran"_compute_rotate_gran.html,

doc/compute.txt

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		@@ -90,10 +90,9 @@ defined in LAMMPS:
		"attribute/atom"_compute_attribute_atom.html - attribute (x,v,f,etc) of each atom
		"centro/atom"_compute_centro_atom.html - centro-symmetry parameter for each atom
		"coord/atom"_compute_coord_atom.html - coordination number for each atom
		"ebond/atom"_compute_ebond_atom.html - bond energy for each atom
		"epair/atom"_compute_epair_atom.html - pairwise energy for each atom
		"ke/atom"_compute_ke_atom.html - kinetic energy for each atom
		"pe"_compute_pe.html - potential energy
		"pe"_compute_pe.html - potential energy for each atom
		"pressure"_compute_pressure.html - total pressure and pressure tensor
		"rotate/dipole"_compute_rotate_dipole.html - rotational energy of dipolar atoms
		"rotate/gran"_compute_rotate_gran.html - rotational energy of granular atoms

doc/compute_ebond_atom.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 ebond/atom command
		</H3>
		<P><B>Syntax:</B>
		</P>
		<PRE>compute ID group-ID ebond/atom
		</PRE>
		<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
		<LI>ebond/atom = style name of this compute command
		</UL>
		<P><B>Examples:</B>
		</P>
		<PRE>compute 1 all ebond/atom
		</PRE>
		<P><B>Description:</B>
		</P>
		<P>Define a computation that computes the per-atom bond energy for each
		atom in a group.
		</P>
		<P>The bond energy for each atom is computed by looping over the atoms it
		is bonded to and computing the bond energy associated with the defined
		<A HREF = "bond_style.html">bond_style</A> command for each I-J bond (divided by 2).
		Thus the sum of per-atom bond energy for all atoms should give the
		total bond energy of the system.
		</P>
		<P>If two atoms are bonded and only one of them is in the compute group,
		the energy of the bond is included in the per-atom energy of the atom
		in the group.
		</P>
		<P>Computation of per-atom bond energy requires a loop thru the bond list
		and inter-processor communication, so it can be inefficient to
		compute/dump this quantity too frequently or to have multiple
		compute/dump commands, each of a <I>ebond/atom</I> style.
		</P>
		<P><B>Restrictions:</B> none
		</P>
		<P><B>Related commands:</B> none
		</P>
		<P><B>Default:</B> none
		</P>
		</HTML>

doc/compute_ebond_atom.txt

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

		:link(lws,http://lammps.sandia.gov)
		:link(ld,Manual.html)
		:link(lc,Section_commands.html#comm)

		:line

		compute ebond/atom command :h3

		[Syntax:]

		compute ID group-ID ebond/atom :pre

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

		[Examples:]

		compute 1 all ebond/atom :pre

		[Description:]

		Define a computation that computes the per-atom bond energy for each
		atom in a group.

		The bond energy for each atom is computed by looping over the atoms it
		is bonded to and computing the bond energy associated with the defined
		"bond_style"_bond_style.html command for each I-J bond (divided by 2).
		Thus the sum of per-atom bond energy for all atoms should give the
		total bond energy of the system.

		If two atoms are bonded and only one of them is in the compute group,
		the energy of the bond is included in the per-atom energy of the atom
		in the group.

		Computation of per-atom bond energy requires a loop thru the bond list
		and inter-processor communication, so it can be inefficient to
		compute/dump this quantity too frequently or to have multiple
		compute/dump commands, each of a {ebond/atom} style.

		[Restrictions:] none

		[Related commands:] none

		[Default:] none

doc/compute_epair_atom.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 epair/atom command
		</H3>
		<P><B>Syntax:</B>
		</P>
		<PRE>compute ID group-ID epair/atom
		</PRE>
		<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
		<LI>epair/atom = style name of this compute command
		</UL>
		<P><B>Examples:</B>
		</P>
		<PRE>compute 1 all epair/atom
		</PRE>
		<P><B>Description:</B>
		</P>
		<P>Define a computation that computes the per-atom pairwise energy for
		each atom in a group.
		</P>
		<P>The pairwise energy for each atom is computed by looping over its
		neighbors and computing the energy associated with the defined
		<A HREF = "pair_style.html">pair_style</A> command for each I,J pair (divided by 2).
		Thus the sum of per-atom energy for all atoms should give the total
		pairwise energy of the system.
		</P>
		<P>If two atoms interact and only one of them is in the compute group,
		the energy of the pairwise interaction is included in the per-atom
		energy of the atom in the group.
		</P>
		<P>For force fields that include a contribution to the pairwise energy
		that is computed as part of dihedral terms (i.e. 1-4 interactions),
		this contribution is NOT included in the per-atom pairwise energy.
		</P>
		<P>Computation of per-atom pairwise energy requires a loop thru the
		neighbor list and inter-processor communication, so it can be
		inefficient to compute/dump this quantity too frequently or to have
		multiple compute/dump commands, each of a <I>epair/atom</I> style.
		</P>
		<P><B>Restrictions:</B>
		</P>
		<P>Some pair potentials do not allow the calculation of per-atom energy
		via this command. An error will be generated if this is the case.
		</P>
		<P><B>Related commands:</B> none
		</P>
		<P><B>Default:</B> none
		</P>
		</HTML>

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