min_modify command

Syntax

min_modify keyword values ...

one or more keyword/value pairs may be listed

keyword = dmax or line
  dmax value = max
    max = maximum distance for line search to move (distance units)
  line value = backtrack or quadratic or forcezero
    backtrack,quadratic,forcezero = style of linesearch to use

Examples

min_modify dmax 0.2

Description

This command sets parameters that affect the energy minimization algorithms selected by the min_style command. 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.

The cg and sd minimization styles have an outer iteration 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). For the quickmin and fire minimization styles, the dmax setting is how far any atom can move in a single iteration (timestep). Thus a value of 0.1 in real 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 for the cg and sd minimization styles can be selected via the line keyword. The default quadratic line search algorithm starts out using the robust backtracking method described below. However, once the system gets close to a local minimum and the linesearch steps get small, so that the energy is approximately quadratic in the step length, it uses the estimated location of zero gradient as the linesearch step, provided the energy change is downhill. This becomes more efficient than backtracking for highly-converged relaxations. The forcezero line search algorithm is similar to quadratic. It may be more efficient than quadratic on some systems.

The backtracking search is 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.

Restrictions

none

Default

The option defaults are dmax = 0.1 and line = quadratic.