From 20a14aba672b1c98176f1be49904330fc8ae0605 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 3 Dec 2009 21:51:22 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3493 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/compute_displace_atom.html | 7 +++++++ doc/compute_displace_atom.txt | 7 +++++++ doc/fix_coord_original.html | 5 +++-- doc/fix_coord_original.txt | 5 +++-- 4 files changed, 20 insertions(+), 4 deletions(-) diff --git a/doc/compute_displace_atom.html b/doc/compute_displace_atom.html index b9b9e42a23..a0c8240753 100644 --- a/doc/compute_displace_atom.html +++ b/doc/compute_displace_atom.html @@ -56,6 +56,13 @@ custom command.

The value of the displacement will be 0.0 for atoms not in the specified compute group.

+

IMPORTANT NOTE: If you want the quantities calculated by this compute +to be continuous when running from a restart file, +then you should use the same ID for this compute, as in the original +run. This is so that the created fix will also have the same ID, and +thus be initialized correctly with atom coordinates from the restart +file. +

Output info:

This compute calculates a vector of length 4 for each atom, which can diff --git a/doc/compute_displace_atom.txt b/doc/compute_displace_atom.txt index 40d147528e..f21343b121 100644 --- a/doc/compute_displace_atom.txt +++ b/doc/compute_displace_atom.txt @@ -53,6 +53,13 @@ custom"_dump.html command. The value of the displacement will be 0.0 for atoms not in the specified compute group. +IMPORTANT NOTE: If you want the quantities calculated by this compute +to be continuous when running from a "restart file"_read_restart.html, +then you should use the same ID for this compute, as in the original +run. This is so that the created fix will also have the same ID, and +thus be initialized correctly with atom coordinates from the restart +file. + [Output info:] This compute calculates a vector of length 4 for each atom, which can diff --git a/doc/fix_coord_original.html b/doc/fix_coord_original.html index d3c32599b7..c4690b5b48 100644 --- a/doc/fix_coord_original.html +++ b/doc/fix_coord_original.html @@ -25,7 +25,7 @@

Description:

Store the original coordinates of atoms in the group at the time the -fix command is issued. This is useful for computing a displacement of +fix command is issued. This is used for computing a displacement of the atoms at later times, via the compute displace/atom command. Or the original coordinates can be accessed by other output @@ -71,7 +71,8 @@ minimization.

Related commands:

-

fix msd +

fix msd, compute +displace/atom

Default: none

diff --git a/doc/fix_coord_original.txt b/doc/fix_coord_original.txt index e1d206465d..409382ffb2 100644 --- a/doc/fix_coord_original.txt +++ b/doc/fix_coord_original.txt @@ -22,7 +22,7 @@ fix 1 all coord/original :pre [Description:] Store the original coordinates of atoms in the group at the time the -fix command is issued. This is useful for computing a displacement of +fix command is issued. This is used for computing a displacement of the atoms at later times, via the "compute displace/atom"_compute_displace_atom.html command. Or the original coordinates can be accessed by other "output @@ -68,6 +68,7 @@ minimization"_minimize.html. [Related commands:] -"fix msd"_fix_msd.html +"fix msd"_fix_msd.html, "compute +displace/atom"_compute_displace_atom.html [Default:] none