forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3484 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
4251fad147
commit
626421ed64
|
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@ -79,9 +79,8 @@ the gradient arguments are in full rotations per time unit. E.g. a
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timestep of 0.001 and a gradient of 0.1 means the acceleration vector
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would rotate thru 360 degrees every 10,000 timesteps. For the
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time-dependent case, the initial direction of the acceleration vector
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is phi,theta at the beginning of the simulation. For 2d systems,
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<I>phi</I> and <I>phi_grad</I> are ignored. See the note below about making the
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acceleration vector rotate continuously across multiple runs.
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is set to phi,theta when the fix is specified and evolves thereafter.
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For 2d systems, <I>phi</I> and <I>phi_grad</I> are ignored.
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</P>
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<P>Style <I>vector</I> imposes an acceleration in the vector direction given
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by (x,y,z). For 2d systems, the z component is ignored.
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@ -92,15 +91,9 @@ by (x,y,z). For 2d systems, the z component is ignored.
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files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
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are relevant to this fix. No global scalar or vector or per-atom
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quantities are stored by this fix for access by various <A HREF = "Section_howto.html#4_15">output
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commands</A>.
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</P>
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<P>This fix can change the direction of the gravity vector, due to the
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time-dependent <I>gradient</I> keyword, continuously over multiple runs,
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using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.
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If you do not do this, the direction of the gravity vector will be
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reset to its initial value at the beginning of each run.
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</P>
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<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
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commands</A>. No parameter of this fix can be
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used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
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This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
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</P>
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<P><B>Restrictions:</B> none
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</P>
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|
|
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@ -71,9 +71,8 @@ the gradient arguments are in full rotations per time unit. E.g. a
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timestep of 0.001 and a gradient of 0.1 means the acceleration vector
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would rotate thru 360 degrees every 10,000 timesteps. For the
|
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time-dependent case, the initial direction of the acceleration vector
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is phi,theta at the beginning of the simulation. For 2d systems,
|
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{phi} and {phi_grad} are ignored. See the note below about making the
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acceleration vector rotate continuously across multiple runs.
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is set to phi,theta when the fix is specified and evolves thereafter.
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For 2d systems, {phi} and {phi_grad} are ignored.
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Style {vector} imposes an acceleration in the vector direction given
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by (x,y,z). For 2d systems, the z component is ignored.
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@ -84,14 +83,8 @@ No information about this fix is written to "binary restart
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files"_restart.html. None of the "fix_modify"_fix_modify.html options
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are relevant to this fix. No global scalar or vector or per-atom
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quantities are stored by this fix for access by various "output
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commands"_Section_howto.html#4_15.
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This fix can change the direction of the gravity vector, due to the
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time-dependent {gradient} keyword, continuously over multiple runs,
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using the {start} and {stop} keywords of the "run"_run.html command.
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If you do not do this, the direction of the gravity vector will be
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reset to its initial value at the beginning of each run.
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commands"_Section_howto.html#4_15. No parameter of this fix can be
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used with the {start/stop} keywords of the "run"_run.html command.
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This fix is not invoked during "energy minimization"_minimize.html.
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[Restrictions:] none
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@ -87,8 +87,8 @@ notation as
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</PRE>
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<P>where <I>X0</I> = (x0,y0,z0) is their position at the time the fix is
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specified, <I>V</I> is the specified velocity vector with components
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(Vx,Vy,Vz), and <I>delta</I> is the time elapsed since the beginning of the
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simulation. This style also sets the velocity of each atom to V =
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(Vx,Vy,Vz), and <I>delta</I> is the time elapsed since the fix was
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specified. This style also sets the velocity of each atom to V =
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(Vx,Vy,Vz). If any of the velocity components is specified as NULL,
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then the position and velocity of that component is time integrated
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the same as the <A HREF = "fix_nve.html">fix nve</A> command would perform, using
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@ -103,9 +103,9 @@ notation as
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<P>where <I>X0</I> = (x0,y0,z0) is their position at the time the fix is
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specified, <I>A</I> is the specified amplitude vector with components
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(Ax,Ay,Az), <I>omega</I> is 2 PI / <I>period</I>, and <I>delta</I> is the time
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elapsed since the beginning of the simulation. This style also sets
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the velocity of each atom to the time derivative of this expression.
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If any of the amplitude components is specified as NULL, then the
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elapsed since the fix was specified. This style also sets the
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velocity of each atom to the time derivative of this expression. If
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any of the amplitude components is specified as NULL, then the
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position and velocity of that component is time integrated the same as
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the <A HREF = "fix_nve.html">fix nve</A> command would perform, using the
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corresponding force component on the atom.
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@ -187,11 +187,9 @@ for each atom is 3, and the components store the original unwrapped
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x,y,z coords of each atom. The per-atom values be accessed on any
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timestep.
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</P>
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<P>This fix can move atoms continously over multiple runs, using the
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<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the
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<A HREF = "run.html">run</A> command for details of how to do this.
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</P>
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<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
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<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
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the <A HREF = "run.html">run</A> command. This fix is not invoked during <A HREF = "minimize.html">energy
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minimization</A>.
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</P>
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<P><B>Restrictions:</B> none
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</P>
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|
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@ -78,8 +78,8 @@ X(t) = X0 + V * delta :pre
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where {X0} = (x0,y0,z0) is their position at the time the fix is
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specified, {V} is the specified velocity vector with components
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(Vx,Vy,Vz), and {delta} is the time elapsed since the beginning of the
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simulation. This style also sets the velocity of each atom to V =
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(Vx,Vy,Vz), and {delta} is the time elapsed since the fix was
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specified. This style also sets the velocity of each atom to V =
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(Vx,Vy,Vz). If any of the velocity components is specified as NULL,
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then the position and velocity of that component is time integrated
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the same as the "fix nve"_fix_nve.html command would perform, using
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@ -94,9 +94,9 @@ X(t) = X0 + A sin(omega*delta) :pre
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where {X0} = (x0,y0,z0) is their position at the time the fix is
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specified, {A} is the specified amplitude vector with components
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(Ax,Ay,Az), {omega} is 2 PI / {period}, and {delta} is the time
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elapsed since the beginning of the simulation. This style also sets
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the velocity of each atom to the time derivative of this expression.
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If any of the amplitude components is specified as NULL, then the
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elapsed since the fix was specified. This style also sets the
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velocity of each atom to the time derivative of this expression. If
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any of the amplitude components is specified as NULL, then the
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position and velocity of that component is time integrated the same as
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the "fix nve"_fix_nve.html command would perform, using the
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corresponding force component on the atom.
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@ -178,11 +178,9 @@ for each atom is 3, and the components store the original unwrapped
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x,y,z coords of each atom. The per-atom values be accessed on any
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timestep.
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This fix can move atoms continously over multiple runs, using the
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{start} and {stop} keywords of the "run"_run.html command. See the
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"run"_run.html command for details of how to do this.
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This fix is not invoked during "energy minimization"_minimize.html.
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No parameter of this fix can be used with the {start/stop} keywords of
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the "run"_run.html command. This fix is not invoked during "energy
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minimization"_minimize.html.
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[Restrictions:] none
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|
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@ -34,7 +34,10 @@
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cutoff = distance from wall at which wall-particle interaction is cut off (distance units)
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<I>vel</I> value = v
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v = velocity of wall in perpendicular direction (velocity units)
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<I>wiggle</I> values = amplitude period
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<I>wiggle/sin</I> values = amplitude period
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amplitude = size of oscillation (distance units)
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period = time of oscillation (time units)
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<I>wiggle/cos</I> values = amplitude period
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amplitude = size of oscillation (distance units)
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period = time of oscillation (time units)
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<I>units</I> value = <I>lattice</I> or <I>box</I>
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@ -102,42 +105,39 @@ in the wall.
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<P>If the <I>vel</I> keyword is specified, the position of all walls will move
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during the simulation in a perpendicular direction, based on their
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initial <I>coord</I> position, the specified velocity <I>vel</I>, and the time
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elapsed since the beginning of the simulation. See the note below
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about making a wall move continuously across multiple runs. A
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positive velocity means each wall moves inward, towards the center of
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the box. I.e. an <I>xlo</I> wall will move in the +x direction and an
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<I>xhi</I> wall will move in the -x direction. A negative velocity means
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each wall moves outward, away from the center of the box. If you want
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different walls to move with different velocities, then you need to
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use multiple fix wall commands.
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elapsed since the fix was specified. A positive velocity means each
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wall moves inward, towards the center of the box. I.e. an <I>xlo</I> wall
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will move in the +x direction and an <I>xhi</I> wall will move in the -x
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direction. A negative velocity means each wall moves outward, away
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from the center of the box. If you want different walls to move with
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different velocities, then you need to use multiple fix wall commands.
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</P>
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<P>If the <I>wiggle/sin</I> keyword is specified, the position of all walls
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will oscillate sinusoidally during the simulation in the perpendicular
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direction, according to the equation:
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</P>
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<PRE>position = pos0 + A sin(omega*delta)
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<PRE>position = coord + A sin(omega*delta)
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</PRE>
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<P>If the <I>wiggle/cos</I> keyword is specified, the position of all walls
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will oscillate sinusoidally during the simulation in the perpendicular
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direction, according to the equation:
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</P>
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<PRE>position = pos0 + A (1 - cos(omega*delta))
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<PRE>position = coord + A (1 - cos(omega*delta))
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</PRE>
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<P>In both cases, <I>pos0</I> is the position at the beginning of the
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simulation, <I>A</I> is the <I>amplitude</I>, <I>omega</I> is 2 PI / <I>period</I>, and
|
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<I>delta</I> is the time elapsed since the beginning of the simulation.
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See the note below about making a wall oscillate continuously across
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multiple runs. A positive amplitude means each wall initially moves
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inward, towards the center of the box. I.e. an <I>xlo</I> wall will move
|
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initially in the +x direction and an <I>xhi</I> wall will move initially in
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the -x direction. A negative velocity means each wall moves initially
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outward, away from the center of the box. Note that the <I>wiggle/sin</I>
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option oscillates with amplitude <I>A</I> around the pos0 position and the
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velocity of the wall is a maximum at time 0. By contrast, for the
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<I>wiggle/cos</I> option the wall moves up to <I>2A</I> away from pos0 in one
|
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direction and the velocity of the wall is 0 at time 0. If you want
|
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different walls to oscillate with different amplitudes or periods,
|
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then you need to use multiple fix wall commands.
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<P>In both cases, <I>coord</I> is the specified initial position of the wall,
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<I>A</I> is the <I>amplitude</I>, <I>omega</I> is 2 PI / <I>period</I>, and <I>delta</I> is the
|
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time elapsed since the fix was specified. A positive amplitude means
|
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each wall initially moves inward, towards the center of the box.
|
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I.e. an <I>xlo</I> wall will move initially in the +x direction and an
|
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<I>xhi</I> wall will move initially in the -x direction. A negative
|
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velocity means each wall moves initially outward, away from the center
|
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of the box. Note that the <I>wiggle/sin</I> option oscillates with
|
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amplitude <I>A</I> around the pos0 position and the velocity of the wall is
|
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a maximum at time 0. By contrast, for the <I>wiggle/cos</I> option the
|
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wall moves up to <I>2A</I> away from pos0 in one direction and the velocity
|
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of the wall is 0 at time 0. If you want different walls to oscillate
|
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with different amplitudes or periods, then you need to use multiple
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fix wall commands.
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</P>
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<P>The <I>units</I> keyword determines the meaning of the distance units used
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to define the position of the wall and its velocity and wiggle
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@ -175,11 +175,8 @@ corresponding wall is defined. Note that an outward force on a wall
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will be a negative value for <I>lo</I> walls and a positive value for <I>hi</I>
|
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walls.
|
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</P>
|
||||
<P>This fix can change the position of each wall, due to the <I>vel</I> or
|
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<I>wiggle</I> keywords, continuously over multiple runs, using the <I>start</I>
|
||||
and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. If you do not do
|
||||
this, the wall position will be reset to <I>coord</I> at the beginning of
|
||||
each run.
|
||||
<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
|
||||
the <A HREF = "run.html">run</A> command.
|
||||
</P>
|
||||
<P>The forces due to this fix are imposed during an energy minimization,
|
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invoked by the <A HREF = "minimize.html">minimize</A> command.
|
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|
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@ -193,7 +190,8 @@ being minimized), you MUST enable the <A HREF = "fix_modify.html">fix_modify</A>
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</P>
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<P>Any dimension (xyz) that has a wall must be non-periodic.
|
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</P>
|
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<P>You cannot use both the <I>vel</I> and <I>wiggle</I> keywords together.
|
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<P>You cannot use both the <I>vel</I> and either of the <I>wiggle</I> keywords
|
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together.
|
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</P>
|
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<P><B>Related commands:</B>
|
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</P>
|
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|
|
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|
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@ -25,7 +25,10 @@ keyword = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} or {vel} or {wiggle
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cutoff = distance from wall at which wall-particle interaction is cut off (distance units)
|
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{vel} value = v
|
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v = velocity of wall in perpendicular direction (velocity units)
|
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{wiggle} values = amplitude period
|
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{wiggle/sin} values = amplitude period
|
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amplitude = size of oscillation (distance units)
|
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period = time of oscillation (time units)
|
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{wiggle/cos} values = amplitude period
|
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amplitude = size of oscillation (distance units)
|
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period = time of oscillation (time units)
|
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{units} value = {lattice} or {box}
|
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|
|
@ -92,42 +95,39 @@ in the wall.
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If the {vel} keyword is specified, the position of all walls will move
|
||||
during the simulation in a perpendicular direction, based on their
|
||||
initial {coord} position, the specified velocity {vel}, and the time
|
||||
elapsed since the beginning of the simulation. See the note below
|
||||
about making a wall move continuously across multiple runs. A
|
||||
positive velocity means each wall moves inward, towards the center of
|
||||
the box. I.e. an {xlo} wall will move in the +x direction and an
|
||||
{xhi} wall will move in the -x direction. A negative velocity means
|
||||
each wall moves outward, away from the center of the box. If you want
|
||||
different walls to move with different velocities, then you need to
|
||||
use multiple fix wall commands.
|
||||
elapsed since the fix was specified. A positive velocity means each
|
||||
wall moves inward, towards the center of the box. I.e. an {xlo} wall
|
||||
will move in the +x direction and an {xhi} wall will move in the -x
|
||||
direction. A negative velocity means each wall moves outward, away
|
||||
from the center of the box. If you want different walls to move with
|
||||
different velocities, then you need to use multiple fix wall commands.
|
||||
|
||||
If the {wiggle/sin} keyword is specified, the position of all walls
|
||||
will oscillate sinusoidally during the simulation in the perpendicular
|
||||
direction, according to the equation:
|
||||
|
||||
position = pos0 + A sin(omega*delta) :pre
|
||||
position = coord + A sin(omega*delta) :pre
|
||||
|
||||
If the {wiggle/cos} keyword is specified, the position of all walls
|
||||
will oscillate sinusoidally during the simulation in the perpendicular
|
||||
direction, according to the equation:
|
||||
|
||||
position = pos0 + A (1 - cos(omega*delta)) :pre
|
||||
position = coord + A (1 - cos(omega*delta)) :pre
|
||||
|
||||
In both cases, {pos0} is the position at the beginning of the
|
||||
simulation, {A} is the {amplitude}, {omega} is 2 PI / {period}, and
|
||||
{delta} is the time elapsed since the beginning of the simulation.
|
||||
See the note below about making a wall oscillate continuously across
|
||||
multiple runs. A positive amplitude means each wall initially moves
|
||||
inward, towards the center of the box. I.e. an {xlo} wall will move
|
||||
initially in the +x direction and an {xhi} wall will move initially in
|
||||
the -x direction. A negative velocity means each wall moves initially
|
||||
outward, away from the center of the box. Note that the {wiggle/sin}
|
||||
option oscillates with amplitude {A} around the pos0 position and the
|
||||
velocity of the wall is a maximum at time 0. By contrast, for the
|
||||
{wiggle/cos} option the wall moves up to {2A} away from pos0 in one
|
||||
direction and the velocity of the wall is 0 at time 0. If you want
|
||||
different walls to oscillate with different amplitudes or periods,
|
||||
then you need to use multiple fix wall commands.
|
||||
In both cases, {coord} is the specified initial position of the wall,
|
||||
{A} is the {amplitude}, {omega} is 2 PI / {period}, and {delta} is the
|
||||
time elapsed since the fix was specified. A positive amplitude means
|
||||
each wall initially moves inward, towards the center of the box.
|
||||
I.e. an {xlo} wall will move initially in the +x direction and an
|
||||
{xhi} wall will move initially in the -x direction. A negative
|
||||
velocity means each wall moves initially outward, away from the center
|
||||
of the box. Note that the {wiggle/sin} option oscillates with
|
||||
amplitude {A} around the pos0 position and the velocity of the wall is
|
||||
a maximum at time 0. By contrast, for the {wiggle/cos} option the
|
||||
wall moves up to {2A} away from pos0 in one direction and the velocity
|
||||
of the wall is 0 at time 0. If you want different walls to oscillate
|
||||
with different amplitudes or periods, then you need to use multiple
|
||||
fix wall commands.
|
||||
|
||||
The {units} keyword determines the meaning of the distance units used
|
||||
to define the position of the wall and its velocity and wiggle
|
||||
|
|
@ -165,11 +165,8 @@ corresponding wall is defined. Note that an outward force on a wall
|
|||
will be a negative value for {lo} walls and a positive value for {hi}
|
||||
walls.
|
||||
|
||||
This fix can change the position of each wall, due to the {vel} or
|
||||
{wiggle} keywords, 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.
|
||||
No parameter of this fix can be used with the {start/stop} keywords of
|
||||
the "run"_run.html command.
|
||||
|
||||
The forces due to this fix are imposed during an energy minimization,
|
||||
invoked by the "minimize"_minimize.html command.
|
||||
|
|
@ -183,7 +180,8 @@ being minimized), you MUST enable the "fix_modify"_fix_modify.html
|
|||
|
||||
Any dimension (xyz) that has a wall must be non-periodic.
|
||||
|
||||
You cannot use both the {vel} and {wiggle} keywords together.
|
||||
You cannot use both the {vel} and either of the {wiggle} keywords
|
||||
together.
|
||||
|
||||
[Related commands:]
|
||||
|
||||
|
|
|
|||
|
|
@ -125,13 +125,12 @@ is perpendicular to the wall, it is more of a shaking motion. A
|
|||
<P>Each timestep, the position of a wiggled wall in the appropriate <I>dim</I>
|
||||
is set according to this equation:
|
||||
</P>
|
||||
<PRE>position = pos0 + A - A cos (omega * delta)
|
||||
<PRE>position = coord + A - A cos (omega * delta)
|
||||
</PRE>
|
||||
<P>where <I>pos0</I> is the position at the beginning of the simulation, <I>A</I>
|
||||
is the <I>amplitude</I>, <I>omega</I> is 2 PI / <I>period</I>, and <I>delta</I> is the
|
||||
elapsed time since the beginning of the simulatoin. The velocity of
|
||||
the wall is set to the derivative of this expression. See the note
|
||||
below about making a wall oscillate continuously across multiple runs.
|
||||
<P>where <I>coord</I> is the specified initial position of the wall, <I>A</I> is
|
||||
the <I>amplitude</I>, <I>omega</I> is 2 PI / <I>period</I>, and <I>delta</I> is the time
|
||||
elapsed since the fix was specified. The velocity of the wall is set
|
||||
to the derivative of this expression.
|
||||
</P>
|
||||
<P>For the <I>shear</I> keyword, the wall moves continuously in the specified
|
||||
dimension with velocity <I>vshear</I>. The dimension must be tangential to
|
||||
|
|
@ -156,15 +155,9 @@ uninterrupted fashion.
|
|||
<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
|
||||
fix. No global scalar or vector or per-atom quantities are stored by
|
||||
this fix for access by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>.
|
||||
</P>
|
||||
<P>This fix can change the position and velocity of the wall(s), due to
|
||||
the <I>wiggle</I> keyword, continuously over multiple runs, using the
|
||||
<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. If you do
|
||||
not do this, the wall position and velocity will be reset to its
|
||||
initial values at the beginning of each run.
|
||||
</P>
|
||||
<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
|
||||
commands</A>. No parameter of this fix can be
|
||||
used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
|
||||
This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -108,13 +108,12 @@ is perpendicular to the wall, it is more of a shaking motion. A
|
|||
Each timestep, the position of a wiggled wall in the appropriate {dim}
|
||||
is set according to this equation:
|
||||
|
||||
position = pos0 + A - A cos (omega * delta) :pre
|
||||
position = coord + A - A cos (omega * delta) :pre
|
||||
|
||||
where {pos0} is the position at the beginning of the simulation, {A}
|
||||
is the {amplitude}, {omega} is 2 PI / {period}, and {delta} is the
|
||||
elapsed time since the beginning of the simulatoin. The velocity of
|
||||
the wall is set to the derivative of this expression. See the note
|
||||
below about making a wall oscillate continuously across multiple runs.
|
||||
where {coord} is the specified initial position of the wall, {A} is
|
||||
the {amplitude}, {omega} is 2 PI / {period}, and {delta} is the time
|
||||
elapsed since the fix was specified. The velocity of the wall is set
|
||||
to the derivative of this expression.
|
||||
|
||||
For the {shear} keyword, the wall moves continuously in the specified
|
||||
dimension with velocity {vshear}. The dimension must be tangential to
|
||||
|
|
@ -139,14 +138,8 @@ uninterrupted fashion.
|
|||
None of the "fix_modify"_fix_modify.html options are relevant to this
|
||||
fix. No global scalar or vector or per-atom quantities are stored by
|
||||
this fix for access by various "output
|
||||
commands"_Section_howto.html#4_15.
|
||||
|
||||
This fix can change the position and velocity of the wall(s), due to
|
||||
the {wiggle} 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 and velocity will be reset to its
|
||||
initial values at the beginning of each run.
|
||||
|
||||
commands"_Section_howto.html#4_15. No parameter of this fix can be
|
||||
used with the {start/stop} keywords of the "run"_run.html command.
|
||||
This fix is not invoked during "energy minimization"_minimize.html.
|
||||
|
||||
[Restrictions:]
|
||||
|
|
|
|||
Loading…
Reference in New Issue