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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3605 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-12-21 23:56:43 +00:00
parent 0d9e5d200f
commit e2ce4b7918
2 changed files with 32 additions and 4 deletions
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18
doc/compute_property_local.html
View File

@ -73,8 +73,8 @@ force cutoff distance for that interaction, as defined by the
<A HREF = "pair_style.html">pair_style</A> and <A HREF = "pair_coeff.html">pair_coeff</A>
commands.
</P>
<P>Note that as atoms migrate from processor to processor, there will be
no consistent ordering of the entries within the local vector or array
<P>As atoms migrate from processor to processor, there will be no
consistent ordering of the entries within the local vector or array
from one timestep to the next. The only consistency that is
guaranteed is that the ordering on a particular timestep will be the
same for local vectors or arrays generated by other compute commands.
@ -83,6 +83,20 @@ bond/local</A> command can be combined with bond
atom indices from this command and output by the <A HREF = "dump.html">dump
local</A> command in a consistent way.
</P>
<P>The <I>patom1</I> and <I>patom2</I> attributes refer to the atom IDs of the 2
atoms in each pairwise interaction computed by the
<A HREF = "pair_style.html">pair_style</A> command.
</P>
<P>IMPORTANT NOTE: For pairs, if two atoms I,J are involved in 1-2, 1-3,
1-4 interactions within the molecular topology, their pairwise
interaction may be turned off, and thus they will not appear in the
neighbor list, and will not be part of the local data created by this
command. More specifically, this is true of I,J pairs with a
weighting factor of 0.0; pairs with a non-zero weighting factor are
included. The weighting factors for 1-2, 1-3, and 1-4 pairwise
interactions are set by the <A HREF = "special_bonds.html">special_bonds</A>
command.
</P>
<P>The <I>batom1</I> and <I>batom2</I> attributes refer to the atom IDs of the 2
atoms in each <A HREF = "bond_style.html">bond</A>. The <I>btype</I> attribute refers to
the type of the bond, from 1 to Nbtypes = # of bond types. The number

18
doc/compute_property_local.txt
View File

@ -66,8 +66,8 @@ force cutoff distance for that interaction, as defined by the
"pair_style"_pair_style.html and "pair_coeff"_pair_coeff.html
commands.
Note that as atoms migrate from processor to processor, there will be
no consistent ordering of the entries within the local vector or array
As atoms migrate from processor to processor, there will be no
consistent ordering of the entries within the local vector or array
from one timestep to the next. The only consistency that is
guaranteed is that the ordering on a particular timestep will be the
same for local vectors or arrays generated by other compute commands.
@ -76,6 +76,20 @@ bond/local"_compute_bond_local.html command can be combined with bond
atom indices from this command and output by the "dump
local"_dump.html command in a consistent way.
The {patom1} and {patom2} attributes refer to the atom IDs of the 2
atoms in each pairwise interaction computed by the
"pair_style"_pair_style.html command.
IMPORTANT NOTE: For pairs, if two atoms I,J are involved in 1-2, 1-3,
1-4 interactions within the molecular topology, their pairwise
interaction may be turned off, and thus they will not appear in the
neighbor list, and will not be part of the local data created by this
command. More specifically, this is true of I,J pairs with a
weighting factor of 0.0; pairs with a non-zero weighting factor are
included. The weighting factors for 1-2, 1-3, and 1-4 pairwise
interactions are set by the "special_bonds"_special_bonds.html
command.
The {batom1} and {batom2} attributes refer to the atom IDs of the 2
atoms in each "bond"_bond_style.html. The {btype} attribute refers to
the type of the bond, from 1 to Nbtypes = # of bond types. The number