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min_modify command

Syntax:

min_modify keyword values ... 

Examples:

min_modify dmax 0.2 

Description:

This command sets parameters that affect the energy minimization algorithms. The various settings may effect 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 minimization algorithms have an outer iteration (conjugate 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.

Restrictions: none

Related commands:

min_style, minimize

Default:

The option defaults are dmax = 0.1.