If the vel keyword is specified, the center (or axis or position) of the spherical (or cylindrical or planar) indenter will move during the -simulation, based on its initial position (x,y,z) and the specified -(vx,vy,vz). Note that if you do multiple runs, the initial position -of the indenter (x,y,z) does not change, so it will continue to move -at the specified velocity. For periodic systems and spherical or -cylindrical indenters, the new position of the center or axis is -wrapped back into the periodic box as needed. +simulation, based on its initial position (x,y,z), the specified +(vx,vy,vz), and the time elapsed since the beginning of the +simulation. For periodic systems and spherical or cylindrical +indenters, the new position of the center or axis is wrapped back into +the periodic box as needed. See the note below about making the +indenter move continuously across multiple runs.
If the rstart keyword is specified, then the radius of the indenter is a time-dependent quantity. This only applies to spherical or @@ -108,6 +108,8 @@ cylindrical indenters. R0 is the value assigned at the start of the run; R is the value at the end. At intermediate times, the radius is linearly interpolated between these two values. This option can be used, for example, to grow/shrink a void within the simulation box. +See the note below about making the radius change continuously across +multiple runs.
If the side keyword is specified as out, which is the default, then particles outside the indenter are pushded away from its outer @@ -148,7 +150,9 @@ number of atoms in the simulation.
This fix can adjust the indenter position and radius over multiple runs, using the start and stop keywords of the run command. See the run command for details of how to do -this. +this. If you do not do this, the indenter position and readius will +be reset to their specified initial values at the beginning of each +run.
The forces due to this fix are imposed during an energy minimization, invoked by the minimize command. The rstart keyword diff --git a/doc/fix_indent.txt b/doc/fix_indent.txt index 46d38acea1..7e6c8d6157 100644 --- a/doc/fix_indent.txt +++ b/doc/fix_indent.txt @@ -86,12 +86,12 @@ is specified as {hi}. If the {vel} keyword is specified, the center (or axis or position) of the spherical (or cylindrical or planar) indenter will move during the -simulation, based on its initial position (x,y,z) and the specified -(vx,vy,vz). Note that if you do multiple runs, the initial position -of the indenter (x,y,z) does not change, so it will continue to move -at the specified velocity. For periodic systems and spherical or -cylindrical indenters, the new position of the center or axis is -wrapped back into the periodic box as needed. +simulation, based on its initial position (x,y,z), the specified +(vx,vy,vz), and the time elapsed since the beginning of the +simulation. For periodic systems and spherical or cylindrical +indenters, the new position of the center or axis is wrapped back into +the periodic box as needed. See the note below about making the +indenter move continuously across multiple runs. If the {rstart} keyword is specified, then the radius of the indenter is a time-dependent quantity. This only applies to spherical or @@ -99,6 +99,8 @@ cylindrical indenters. R0 is the value assigned at the start of the run; R is the value at the end. At intermediate times, the radius is linearly interpolated between these two values. This option can be used, for example, to grow/shrink a void within the simulation box. +See the note below about making the radius change continuously across +multiple runs. If the {side} keyword is specified as {out}, which is the default, then particles outside the indenter are pushded away from its outer @@ -139,7 +141,9 @@ number of atoms in the simulation. This fix can adjust the indenter position and radius over multiple runs, using the {start} and {stop} keywords of the "run"_run.html command. See the "run"_run.html command for details of how to do -this. +this. If you do not do this, the indenter position and readius will +be reset to their specified initial values at the beginning of each +run. The forces due to this fix are imposed during an energy minimization, invoked by the "minimize"_minimize.html command. The {rstart} keyword diff --git a/doc/fix_wall_lj93.html b/doc/fix_wall_lj93.html index 242b1cd1f3..99693bba60 100644 --- a/doc/fix_wall_lj93.html +++ b/doc/fix_wall_lj93.html @@ -62,12 +62,12 @@ wall/lj126 command. interaction is 0.0 at the cutoff distance.
If the vel keyword is specified, the position of wall will move -during the simulation, based on its initial position (coord) and the -specified velocity (vel). Xlo or xhi walls move in the x -direction with whatever sign you give the v argument. Ditto for y -and z walls. Note that if you do multiple runs, the initial -position of the wall does not change, so it will continue to move at -the specified velocity. +during the simulation, based on its initial position (coord), the +specified velocity (vel), and the time elapsed since the beginning of +the simulation. Xlo or xhi walls move in the x direction with +whatever sign you give the v argument. Ditto for y and z walls. +See the note below about making the wall move continuously across +multiple runs.
Restart, fix_modify, output, run start/stop, minimize info:
@@ -85,8 +85,10 @@ commands. The scalar and vector values calculated by this fix are "extensive", meaning they scale with the number of atoms in the simulation. -No parameter of this fix can be used with the start/stop keywords of -the run command. +
This fix can change the position of the wall, due to the vel +keyword, continuously over multiple runs, using the start and stop +keywords of the run command. If you do not do this, the +wall position will be reset to coord at the beginning of each run.
The forces due to this fix are imposed during an energy minimization, invoked by the minimize command. diff --git a/doc/fix_wall_lj93.txt b/doc/fix_wall_lj93.txt index 10ee4eda26..bbf7f88ede 100644 --- a/doc/fix_wall_lj93.txt +++ b/doc/fix_wall_lj93.txt @@ -49,12 +49,12 @@ The wall potential is shifted so that the energy of a wall-particle interaction is 0.0 at the cutoff distance. If the {vel} keyword is specified, the position of wall will move -during the simulation, based on its initial position (coord) and the -specified velocity (vel). {Xlo} or {xhi} walls move in the x -direction with whatever sign you give the {v} argument. Ditto for {y} -and {z} walls. Note that if you do multiple runs, the initial -position of the wall does not change, so it will continue to move at -the specified velocity. +during the simulation, based on its initial position (coord), the +specified velocity (vel), and the time elapsed since the beginning of +the simulation. {Xlo} or {xhi} walls move in the x direction with +whatever sign you give the {v} argument. Ditto for {y} and {z} walls. +See the note below about making the wall move continuously across +multiple runs. [Restart, fix_modify, output, run start/stop, minimize info:] @@ -72,8 +72,10 @@ commands"_Section_howto.html#4_15. The scalar and vector values calculated by this fix are "extensive", meaning they scale with the number of atoms in the simulation. -No parameter of this fix can be used with the {start/stop} keywords of -the "run"_run.html command. +This fix can change the position of the wall, due to the {vel} +keyword, continuously over multiple runs, using the {start} and {stop} +keywords of the "run"_run.html command. If you do not do this, the +wall position will be reset to {coord} at the beginning of each run. The forces due to this fix are imposed during an energy minimization, invoked by the "minimize"_minimize.html command.