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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 = "run.html">running dynamics</A> with the system.
</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
of the system as a function of the N atom coordinates:
</P>
@ -104,7 +98,10 @@ of the atoms.
unitless; it is met when the energy change between successive
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
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>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

11
doc/minimize.txt
View File

@ -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
"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
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
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
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
force units, since it is the length of the global force vector for all