From e2ce4b791875c6c7d084f3c9f9770b164d6c5070 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 21 Dec 2009 23:56:43 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3605 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/compute_property_local.html | 18 ++++++++++++++++-- doc/compute_property_local.txt | 18 ++++++++++++++++-- 2 files changed, 32 insertions(+), 4 deletions(-) diff --git a/doc/compute_property_local.html b/doc/compute_property_local.html index 8a1d8cec92..be8a812690 100644 --- a/doc/compute_property_local.html +++ b/doc/compute_property_local.html @@ -73,8 +73,8 @@ force cutoff distance for that interaction, as defined by the pair_style and pair_coeff 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. @@ -83,6 +83,20 @@ bond/local command can be combined with bond atom indices from this command and output by the dump local 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 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 +command. +

The batom1 and batom2 attributes refer to the atom IDs of the 2 atoms in each bond. The btype attribute refers to the type of the bond, from 1 to Nbtypes = # of bond types. The number diff --git a/doc/compute_property_local.txt b/doc/compute_property_local.txt index 64b8a29c2c..d45b2b0699 100644 --- a/doc/compute_property_local.txt +++ b/doc/compute_property_local.txt @@ -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