diff --git a/doc/min_modify.html b/doc/min_modify.html index 5865b14092..a50ba7a820 100644 --- a/doc/min_modify.html +++ b/doc/min_modify.html @@ -17,9 +17,11 @@
Examples: @@ -29,7 +31,7 @@ keyword = dmax
Description:
This command sets parameters that affect the energy minimization -algorithms. The various settings may effect the convergence rate and +algorithms. The various settings may affect the convergence rate and overall number of force evaluations required by a minimization, so users can experiment with these parameters to tune their minimizations. @@ -39,10 +41,25 @@ gradient or steepest descent) and an inner iteration which is steps along a one-dimensional line search in a particular search direction. The dmax parameter is how far any atom can move in a single line search in any dimension (x, y, or z). Thus a value of 0.1 in real -distance units means no atom will move further than 0.1 Angstroms in a -single outer iteration. This is typically set to avoid the -possibility than one atom will be moved through another due to strong -overlapping forces. +units means no atom will move further than 0.1 Angstroms +in a single outer iteration. This prevents highly overlapped atoms +from being moved long distances (e.g. through another atom) due to +large forces. +
+The choice of line search algorithm can be selected via the line +keyword. The default backtracking search is very robust and should +always find a local energy minimum. However, it will "converge" when +it can no longer reduce the energy of the system. Individual atom +forces may still be larger than desired at this point, because the +energy change is measured as the difference of two large values +(energy before and energy after) and that difference may be smaller +than machine epsilon even if atoms could move in the gradient +direction to reduce forces further. +
+By contast, the quadratic line search algorithm is often able to +reduce forces closer to 0.0. It may also be more efficient than the +backtracking algorithm by requiring fewer energy/force evaluations. +However, it may not be as robust for some problems.
Restrictions: none
@@ -52,6 +69,6 @@ overlapping forces.Default:
-The option defaults are dmax = 0.1. +
The option defaults are dmax = 0.1 and line = backtrack.