From 71bb06ccde56bd26ffbbf877480e675286cbb78d Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 23 Jun 2008 16:12:04 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1908 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/minimize.html | 22 ++++++++++++++++++---- doc/minimize.txt | 22 ++++++++++++++++++---- 2 files changed, 36 insertions(+), 8 deletions(-) diff --git a/doc/minimize.html b/doc/minimize.html index 14e56d2d5b..57eda0c1fa 100644 --- a/doc/minimize.html +++ b/doc/minimize.html @@ -55,9 +55,23 @@ performed, but appears to be more robust than previous line searches we've tried. The backtracking method is described in Nocedal and Wright's Numerical Optimization (Procedure 3.1 on p 41).

-

Note that these algorithms only find a local energy minimum from a -given starting point (configuration of atoms). There is no guarantee -of finding a global energy minimum. +

The objective function being minimized is the potential energy of the +system as a function of atom coordinates: +

+
+
+

where the first term is the sum of all non-bonded pairwise +interactions including long-range interactions (Coulombic), the 2nd +thru fifth terms are bond, angle, dihedral, and improper interactions +respectively, and the last term is constraints due to fixes, such as +energy/force interactions with a wall. See the discussion below about +which fix commands affect minimization. +

+

The starting point for the minimization is the current configuration +of the atoms. Note that the minimizer only attempts to find a local +energy minimum, not a global minimum. In a mathematical sense, there +is no guarantee of even finding a local minimum in some cases with +these algorithms.

@@ -132,7 +146,7 @@ reduced.

-

IMPORTANT NOTE: It is HIGHLY RECOMMENDED that you use a pair +

IMPORTANT NOTE: It is highly recommended that you use a pair style that goes to 0.0 at the cutoff distance when performing minimization (even if you later change it when running dynamics). If this is not done, the total energy of the system will diff --git a/doc/minimize.txt b/doc/minimize.txt index 29d6b86871..1191d28160 100644 --- a/doc/minimize.txt +++ b/doc/minimize.txt @@ -52,9 +52,23 @@ performed, but appears to be more robust than previous line searches we've tried. The backtracking method is described in Nocedal and Wright's Numerical Optimization (Procedure 3.1 on p 41). -Note that these algorithms only find a local energy minimum from a -given starting point (configuration of atoms). There is no guarantee -of finding a global energy minimum. +The objective function being minimized is the potential energy of the +system as a function of atom coordinates: + +:c,image(Eqs/min_energy.jpg) + +where the first term is the sum of all non-bonded pairwise +interactions including long-range interactions (Coulombic), the 2nd +thru fifth terms are bond, angle, dihedral, and improper interactions +respectively, and the last term is constraints due to fixes, such as +energy/force interactions with a wall. See the discussion below about +which fix commands affect minimization. + +The starting point for the minimization is the current configuration +of the atoms. Note that the minimizer only attempts to find a local +energy minimum, not a global minimum. In a mathematical sense, there +is no guarantee of even finding a local minimum in some cases with +these algorithms. :line @@ -129,7 +143,7 @@ The iterations and force evaluation values are what is checked by the :line -IMPORTANT NOTE: It is HIGHLY RECOMMENDED that you use a "pair +IMPORTANT NOTE: It is highly recommended that you use a "pair style"_pair_style.html that goes to 0.0 at the cutoff distance when performing minimization (even if you later change it when running dynamics). If this is not done, the total energy of the system will