Loading doc/src/min_modify.txt +5 −5 Changes for doc/src/min_modify.txt: 5 added lines, 5 removed lines. Original line number Diff line number Diff line Loading @@ -2,14 +2,14 @@ :link(lws,http://lammps.sandia.gov) :link(ld,Manual.html) :link(lc,Commands_all.html) :link(lc,Section_commands.html#comm) :line min_modify command :h3 [Syntax:] s min_modify keyword values ... :pre one or more keyword/value pairs may be listed :ulb,l Loading Loading @@ -37,7 +37,7 @@ keyword = {integrator} or {tmax} or {tmin} or {delaystep} or {dtgrow} or {dtshri alpha = coefficient mixing velocities and forces {alphashrink} arg = shrink shrink = factor decreasing alpha {relaxbox} arg = {no} or {iso} or {axial} or {x} or {y} or {z} {relaxbox} arg = {no} or {iso} or {aniso} or {x} or {y} or {z} no = no changes in box dimension (default) iso, aniso, x, y, z = type of box relaxation {relaxbox_mod} arg = modulus Loading Loading @@ -117,7 +117,7 @@ when it is reasonable to think the system will not be relaxed further. Note that in this case the system will NOT be relaxed. This could happen when the system comes to be stuck in a local basin of the phase space. {vdfmax} is the maximum number of consecutive iterations with P(t) < 0. For debugging purposes, it is possible to switch off the intertia correction For debugging purposes, it is possible to switch off the inertia correction ({halfstepback} = {no}) and the initial temporization ({initialdelay} = {no}). The style {adaptglok} performing a damped dynamics, it is not possible to use Loading @@ -125,7 +125,7 @@ The style {adaptglok} performing a damped dynamics, it is not possible to use Thus {adaptglok} implements a rudimentary box relaxation procedure that can be controlled by the keywords {relaxbox}, {relaxbox_mod}, {relaxbox_rate} and {ptol}. The argument {relaxbox} controle in which directions the pressure is relaxe. The argument {relaxbox} controle in which directions the pressure is relaxed. Note that the corresponding directions have to be periodic. Note also that {relaxbox_mod} doesn't requires the exact value for the bulk modulus, but rather the order of magnitude (in pressure "units"_units.html). Loading doc/src/min_style.txt +3 −3 Changes for doc/src/min_style.txt: 3 added lines, 3 removed lines. Original line number Diff line number Diff line Loading @@ -61,10 +61,10 @@ the velocity non-parallel to the current force vector. The velocity of each atom is initialized to 0.0 by this style, at the beginning of a minimization. Style {adaptglok} is a re-implementation of the style {fire} to better fit the published and unpublished optimizations of the method described Style {adaptglok} is a re-implementation of the style {fire} with additionnal optimizations of the method described in "(Bitzek)"_#Bitzek. It includes a temporization of the variable timestep, a backstep when downhill and different integration timestep, a backstep when downhill and different time integration schemes. Either the {quickmin}, {fire} and {adaptglok} styles are useful in the context of Loading Loading
doc/src/min_modify.txt +5 −5 Changes for doc/src/min_modify.txt: 5 added lines, 5 removed lines. Original line number Diff line number Diff line Loading @@ -2,14 +2,14 @@ :link(lws,http://lammps.sandia.gov) :link(ld,Manual.html) :link(lc,Commands_all.html) :link(lc,Section_commands.html#comm) :line min_modify command :h3 [Syntax:] s min_modify keyword values ... :pre one or more keyword/value pairs may be listed :ulb,l Loading Loading @@ -37,7 +37,7 @@ keyword = {integrator} or {tmax} or {tmin} or {delaystep} or {dtgrow} or {dtshri alpha = coefficient mixing velocities and forces {alphashrink} arg = shrink shrink = factor decreasing alpha {relaxbox} arg = {no} or {iso} or {axial} or {x} or {y} or {z} {relaxbox} arg = {no} or {iso} or {aniso} or {x} or {y} or {z} no = no changes in box dimension (default) iso, aniso, x, y, z = type of box relaxation {relaxbox_mod} arg = modulus Loading Loading @@ -117,7 +117,7 @@ when it is reasonable to think the system will not be relaxed further. Note that in this case the system will NOT be relaxed. This could happen when the system comes to be stuck in a local basin of the phase space. {vdfmax} is the maximum number of consecutive iterations with P(t) < 0. For debugging purposes, it is possible to switch off the intertia correction For debugging purposes, it is possible to switch off the inertia correction ({halfstepback} = {no}) and the initial temporization ({initialdelay} = {no}). The style {adaptglok} performing a damped dynamics, it is not possible to use Loading @@ -125,7 +125,7 @@ The style {adaptglok} performing a damped dynamics, it is not possible to use Thus {adaptglok} implements a rudimentary box relaxation procedure that can be controlled by the keywords {relaxbox}, {relaxbox_mod}, {relaxbox_rate} and {ptol}. The argument {relaxbox} controle in which directions the pressure is relaxe. The argument {relaxbox} controle in which directions the pressure is relaxed. Note that the corresponding directions have to be periodic. Note also that {relaxbox_mod} doesn't requires the exact value for the bulk modulus, but rather the order of magnitude (in pressure "units"_units.html). Loading
doc/src/min_style.txt +3 −3 Changes for doc/src/min_style.txt: 3 added lines, 3 removed lines. Original line number Diff line number Diff line Loading @@ -61,10 +61,10 @@ the velocity non-parallel to the current force vector. The velocity of each atom is initialized to 0.0 by this style, at the beginning of a minimization. Style {adaptglok} is a re-implementation of the style {fire} to better fit the published and unpublished optimizations of the method described Style {adaptglok} is a re-implementation of the style {fire} with additionnal optimizations of the method described in "(Bitzek)"_#Bitzek. It includes a temporization of the variable timestep, a backstep when downhill and different integration timestep, a backstep when downhill and different time integration schemes. Either the {quickmin}, {fire} and {adaptglok} styles are useful in the context of Loading
