git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9535 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-02-19 16:25:08 +00:00
parent 28cd1e1af6
commit a18d1163c2
4 changed files with 48 additions and 34 deletions

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@ -51,13 +51,16 @@ off via the <A HREF = "neigh_modify.html">neigh_modify exclude</A> command. The
<A HREF = "fix_shake.html">fix shake</A> command also effectively turns off certain
bond and angle interactions.
</P>
<P>For all styles, an interaction is only turned off (or on) if all the
atoms involved are in the specified group. For style <I>multi</I> this is
the only criterion applied - all types of bonds, angles, dihedrals,
impropers in the group turned off.
<P>For all styles, by default, an interaction is only turned off (or on)
if all the atoms involved are in the specified group. See the <I>any</I>
keyword to change the behavior.
</P>
<P>For style <I>atom</I>, one or more of the atoms involved must also be of
the specified type.
<P>For style <I>multi</I> all bond, angle, dihedral, and improper interactions
of any type, involving atoms in the group, are turned off.
</P>
<P>Style <I>atom</I> is the same as style <I>multi</I> except that in addition, one
or more of the atoms involved in the bond, angle, dihedral, or
improper interaction must also be of the specified atom type.
</P>
<P>For style <I>bond</I>, only bonds are candidates for turn-off, and the bond
must also be of the specified type. Styles <I>angle</I>, <I>dihedral</I>, and
@ -84,13 +87,13 @@ force and energy calculations. This means that pairwise computations
will proceed as if the bond (or angle, etc) were still turned on.
</P>
<P>Several keywords can be appended to the argument list to alter the
default behavior.
default behaviors.
</P>
<P>The <I>any</I> keyword changes the requirement that all atoms in the bond
(angle, etc) must be in the specified group in order to turn-off the
interaction. If any of the atoms in the interaction are in the
specified group, it will be turned off (or on if the <I>undo</I> keyword is
used).
interaction. Instead, if any of the atoms in the interaction are in
the specified group, it will be turned off (or on if the <I>undo</I>
keyword is used).
</P>
<P>The <I>undo</I> keyword inverts the delete_bonds command so that the
specified bonds, angles, etc are turned on if they are currently

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@ -43,13 +43,16 @@ off via the "neigh_modify exclude"_neigh_modify.html command. The
"fix shake"_fix_shake.html command also effectively turns off certain
bond and angle interactions.
For all styles, an interaction is only turned off (or on) if all the
atoms involved are in the specified group. For style {multi} this is
the only criterion applied - all types of bonds, angles, dihedrals,
impropers in the group turned off.
For all styles, by default, an interaction is only turned off (or on)
if all the atoms involved are in the specified group. See the {any}
keyword to change the behavior.
For style {atom}, one or more of the atoms involved must also be of
the specified type.
For style {multi} all bond, angle, dihedral, and improper interactions
of any type, involving atoms in the group, are turned off.
Style {atom} is the same as style {multi} except that in addition, one
or more of the atoms involved in the bond, angle, dihedral, or
improper interaction must also be of the specified atom type.
For style {bond}, only bonds are candidates for turn-off, and the bond
must also be of the specified type. Styles {angle}, {dihedral}, and
@ -76,13 +79,13 @@ force and energy calculations. This means that pairwise computations
will proceed as if the bond (or angle, etc) were still turned on.
Several keywords can be appended to the argument list to alter the
default behavior.
default behaviors.
The {any} keyword changes the requirement that all atoms in the bond
(angle, etc) must be in the specified group in order to turn-off the
interaction. If any of the atoms in the interaction are in the
specified group, it will be turned off (or on if the {undo} keyword is
used).
interaction. Instead, if any of the atoms in the interaction are in
the specified group, it will be turned off (or on if the {undo}
keyword is used).
The {undo} keyword inverts the delete_bonds command so that the
specified bonds, angles, etc are turned on if they are currently

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@ -135,13 +135,17 @@ numbers of rigid bodies are simulated.
number of small rigid bodies. Each body is assigned to the atom
closest to the geometrical center of the body. The fix operates using
local lists of rigid bodies owned by each processor and information is
summed and exchanged via local communication between neighboring
processors when ghost atom info is accumlated. This means that the
ghost atom cutoff be large enough to cover the distance between the
atom that owns the body and every other atom in the body. If the
<A HREF = "pair_style.html">pair_style</A> cutoff is not of sufficient extent to
insure this, then the <A HREF = "communicate.html">communicate cutoff</A> command
can be used.
exchanged and summed via local communication between neighboring
processors when ghost atom info is accumlated.
</P>
<P>IMPORTANT NOTE: To use <I>rigid/small</I> the ghost atom cutoff must be
large enough to span the distance between the atom that owns the body
and every other atom in the body. This distance value is printed out
when the rigid bodies are defined. If the
<A HREF = "pair_style.html">pair_style</A> cutoff plus neighbor skin does not span
this distance, then you should use the <A HREF = "communicate.html">communicate
cutoff</A> command with a setting epsilon larger than
the distance.
</P>
<P>Which of the two variants is faster for a particular problem is hard
to predict. The best way to decide is to perform a short test run.

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@ -121,13 +121,17 @@ The {rigid/small} variant is typically best for a system with a large
number of small rigid bodies. Each body is assigned to the atom
closest to the geometrical center of the body. The fix operates using
local lists of rigid bodies owned by each processor and information is
summed and exchanged via local communication between neighboring
processors when ghost atom info is accumlated. This means that the
ghost atom cutoff be large enough to cover the distance between the
atom that owns the body and every other atom in the body. If the
"pair_style"_pair_style.html cutoff is not of sufficient extent to
insure this, then the "communicate cutoff"_communicate.html command
can be used.
exchanged and summed via local communication between neighboring
processors when ghost atom info is accumlated.
IMPORTANT NOTE: To use {rigid/small} the ghost atom cutoff must be
large enough to span the distance between the atom that owns the body
and every other atom in the body. This distance value is printed out
when the rigid bodies are defined. If the
"pair_style"_pair_style.html cutoff plus neighbor skin does not span
this distance, then you should use the "communicate
cutoff"_communicate.html command with a setting epsilon larger than
the distance.
Which of the two variants is faster for a particular problem is hard
to predict. The best way to decide is to perform a short test run.