<P>Either the <I>quickmin</I> and <I>fire</I> styles are useful in the context of

nudged elastic band (NEB) calculations via the <A HREF = "neb.html">neb</A> command.

</P>

<P>IMPORTANT NOTE: The damped dynamic minimizers use whatever timestep

you have defined via the <A HREF = "timestep.html">timestep</A> command.  Often they

will converge more quickly if you use a timestep about 10x larger than

you would normally use for dynamics simulations.

</P>

<P>IMPORTANT NOTE: The <I>quickmin</I> and <I>fire</I> styles do not yet support

the use of the <A HREF = "fix_box_relax.html">fix box/relax</A> command or

minimizations involving the electron radius in <A HREF = "pair_eff.html">eFF</A>

Either the {quickmin} and {fire} styles are useful in the context of

nudged elastic band (NEB) calculations via the "neb"_neb.html command.

IMPORTANT NOTE: The damped dynamic minimizers use whatever timestep

you have defined via the "timestep"_timestep.html command.  Often they

will converge more quickly if you use a timestep about 10x larger than

you would normally use for dynamics simulations.

IMPORTANT NOTE: The {quickmin} and {fire} styles do not yet support

the use of the "fix box/relax"_fix_box_relax.html command or

minimizations involving the electron radius in "eFF"_pair_eff.html

</P>

<P>The <A HREF = "min_style.html">minimization styles</A> <I>quickmin</I> and <I>fire</I> perform

damped dynamics using an Euler integration step.  Thus they require a

<A HREF = "timestep.html">timestep</A> be defined, typically the same value used for

<A HREF = "run.html">running dynamics</A> with the system, though it may be more

efficient to use a larger timestep.

<A HREF = "timestep.html">timestep</A> be defined.

</P>

<P>The objective function being minimized is the total potential energy

of the system as a function of the N atom coordinates:

<P>IMPORTANT NOTE: The damped dynamic minimizers use whatever timestep

you have defined via the <A HREF = "timestep.html">timestep</A> command.  Often they

will converge more quickly if you use a timestep about 10x larger than

you would normally use for dynamics simulations.

</P>

<HR>

<P>In all cases, the objective function being minimized is the total

potential energy of the system as a function of the N atom

coordinates:

</P>

<CENTER><IMG SRC = "Eqs/min_energy.jpg">

</CENTER>

The "minimization styles"_min_style.html {quickmin} and {fire} perform

damped dynamics using an Euler integration step.  Thus they require a

"timestep"_timestep.html be defined, typically the same value used for

"running dynamics"_run.html with the system, though it may be more

efficient to use a larger timestep.

"timestep"_timestep.html be defined.

The objective function being minimized is the total potential energy

of the system as a function of the N atom coordinates:

IMPORTANT NOTE: The damped dynamic minimizers use whatever timestep

you have defined via the "timestep"_timestep.html command.  Often they

will converge more quickly if you use a timestep about 10x larger than

you would normally use for dynamics simulations.

:line

In all cases, the objective function being minimized is the total

potential energy of the system as a function of the N atom

coordinates:

:c,image(Eqs/min_energy.jpg)

<P>IMPORTANT NOTE: The current NEB implementation in LAMMPS only allows

there to be one processor per replica.

</P>

<P>IMPORTANT NOTE: As explained below, a NEB calculation perfoms a

damped-dynamics minimization across all the replicas.  This will use

<P>IMPORTANT NOTE: As explained below, a NEB calculation perfoms a damped

dynamics minimization across all the replicas.  The mimimizer uses

whatever timestep you have defined in your input script, via the

<A HREF = "timestep.html">timestep</A> command.  You may get faster convergence for

a NEB calculation if you use a larger timestep than you would normally

use for dynamics with the same system.

<A HREF = "timestep.html">timestep</A> command.  Often NEB will converge more

quickly if you use a timestep about 10x larger than you would normally

use for dynamics simulations.

</P>

<P>When a NEB calculation is performed, it is assumed that each replica

is running the same system, though LAMMPS does not check for this.