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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1908 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2008-06-23 16:12:04 +00:00
parent b08e8ec1ec
commit 71bb06ccde
2 changed files with 36 additions and 8 deletions
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22
doc/minimize.html
View File

@ -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).
</P>
<P>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.
<P>The objective function being minimized is the potential energy of the
system as a function of atom coordinates:
</P>
<CENTER><IMG SRC = "Eqs/min_energy.jpg">
</CENTER>
<P>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.
</P>
<P>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.
</P>
<HR>
@ -132,7 +146,7 @@ reduced.
</P>
<HR>
<P>IMPORTANT NOTE: It is HIGHLY RECOMMENDED that you use a <A HREF = "pair_style.html">pair
<P>IMPORTANT NOTE: It is highly recommended that you use a <A HREF = "pair_style.html">pair
style</A> 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

22
doc/minimize.txt
View File

@ -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