Loading doc/minimize.html +4 −7 Original line number Diff line number Diff line Loading @@ -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> Loading Loading @@ -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 Loading doc/minimize.txt +4 −7 Original line number Diff line number Diff line Loading @@ -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: Loading Loading @@ -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 Loading Loading
doc/minimize.html +4 −7 Original line number Diff line number Diff line Loading @@ -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> Loading Loading @@ -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 Loading
doc/minimize.txt +4 −7 Original line number Diff line number Diff line Loading @@ -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: Loading Loading @@ -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 Loading
