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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5452 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-01-03 23:05:56 +00:00
parent c0ca611a19
commit d82f4c3460
2 changed files with 8 additions and 14 deletions
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11
doc/minimize.html
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@ -66,12 +66,6 @@ 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 = "timestep.html">timestep</A> be defined, typically the same value used for
<A HREF = "run.html">running dynamics</A> with the system. <A HREF = "run.html">running dynamics</A> with the system.
</P> </P>
<P>IMPORTANT NOTE: <I>Etol</I> should be set to 0.0 when using the <I>quickmin</I>
or <I>fire</I> <A HREF = "min_style.html">minimization styles</A>. This is because they
periodically reset velocities to 0.0 and take a zero-length step which
will appear as a 0.0 energy change, stopping the minimizer if <I>etol</I>
is finite.
</P>
<P>The objective function being minimized is the total potential energy <P>The objective function being minimized is the total potential energy
of the system as a function of the N atom coordinates: of the system as a function of the N atom coordinates:
</P> </P>
@ -104,7 +98,10 @@ of the atoms.
unitless; it is met when the energy change between successive unitless; it is met when the energy change between successive
iterations divided by the energy magnitude is less than or equal to iterations divided by the energy magnitude is less than or equal to
the tolerance. For example, a setting of 1.0e-4 for <I>etol</I> means an the tolerance. For example, a setting of 1.0e-4 for <I>etol</I> means an
energy tolerance of one part in 10^4. energy tolerance of one part in 10^4. For the damped dynamics
minimizers this check is not performed for a few steps after
velocities are reset to 0, otherwise the minimizer would prematurely
converge.
</P> </P>
<P>For the second criterion, the specified force tolerance <I>ftol</I> is in <P>For the second criterion, the specified force tolerance <I>ftol</I> is in
force units, since it is the length of the global force vector for all force units, since it is the length of the global force vector for all

11
doc/minimize.txt
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@ -63,12 +63,6 @@ damped dynamics using an Euler integration step. Thus they require a
"timestep"_timestep.html be defined, typically the same value used for "timestep"_timestep.html be defined, typically the same value used for
"running dynamics"_run.html with the system. "running dynamics"_run.html with the system.
IMPORTANT NOTE: {Etol} should be set to 0.0 when using the {quickmin}
or {fire} "minimization styles"_min_style.html. This is because they
periodically reset velocities to 0.0 and take a zero-length step which
will appear as a 0.0 energy change, stopping the minimizer if {etol}
is finite.
The objective function being minimized is the total potential energy The objective function being minimized is the total potential energy
of the system as a function of the N atom coordinates: of the system as a function of the N atom coordinates:
@ -101,7 +95,10 @@ For the first criterion, the specified energy tolerance {etol} is
unitless; it is met when the energy change between successive unitless; it is met when the energy change between successive
iterations divided by the energy magnitude is less than or equal to iterations divided by the energy magnitude is less than or equal to
the tolerance. For example, a setting of 1.0e-4 for {etol} means an the tolerance. For example, a setting of 1.0e-4 for {etol} means an
energy tolerance of one part in 10^4. energy tolerance of one part in 10^4. For the damped dynamics
minimizers this check is not performed for a few steps after
velocities are reset to 0, otherwise the minimizer would prematurely
converge.
For the second criterion, the specified force tolerance {ftol} is in For the second criterion, the specified force tolerance {ftol} is in
force units, since it is the length of the global force vector for all force units, since it is the length of the global force vector for all