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@ -23,15 +23,19 @@
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<LI>one or more keyword/value pairs may be appended
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<LI>one or more keyword/value pairs may be appended
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<LI>keyword = <I>sphere</I> or <I>cylinder</I> or <I>vel</I> or <I>rstart</I> or <I>units</I>
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<LI>keyword = <I>sphere</I> or <I>cylinder</I> or <I>plane</I> or <I>vel</I> or <I>rstart</I> or <I>units</I>
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<PRE> <I>sphere</I> args = x y z R
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<PRE> <I>sphere</I> args = x y z R
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x,y,z = initial position of center of indenter
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x,y,z = initial position of center of indenter (distance units)
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R = sphere radius of indenter (distance units)
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R = sphere radius of indenter (distance units)
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<I>cylinder</I> args = dim c1 c2 R
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<I>cylinder</I> args = dim c1 c2 R
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dim = x or y or z = axis of cylinder
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dim = <I>x</I> or <I>y</I> or <I>z</I> = axis of cylinder
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c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
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c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
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R = cylinder radius of indenter (distance units)
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R = cylinder radius of indenter (distance units)
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<I>plane</I> args = dim pos side
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dim = <I>x</I> or <I>y</I> or <I>z</I> = plane perpendicular to this dimension
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pos = position of plane in dimension x, y, or z (distance units)
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side = <I>lo</I> or <I>hi</I>
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<I>vel</I> args = vx vy vz
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<I>vel</I> args = vx vy vz
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vx,vy,vz = velocity of center of indenter (velocity units)
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vx,vy,vz = velocity of center of indenter (velocity units)
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<I>rstart</I> value = R0
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<I>rstart</I> value = R0
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@ -54,8 +58,8 @@ fix 2 flow indent 10.0 cylinder z 0.0 0.0 10.0 units box
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atoms that touch it, so it can be used to push into a material or as
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atoms that touch it, so it can be used to push into a material or as
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an obstacle in a flow.
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an obstacle in a flow.
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</P>
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</P>
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<P>The indenter can either be spherical or cylindrical. You must set
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<P>The indenter can either be spherical or cylindrical or planar. You
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one of those 2 keywords.
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must set one of those 3 keywords.
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</P>
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</P>
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<P>A spherical indenter exerts a force of magnitude
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<P>A spherical indenter exerts a force of magnitude
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</P>
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</P>
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@ -70,12 +74,20 @@ radius of the indenter. The force is repulsive and F(r) = 0 for <I>r</I> >
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distance from the atom to the center axis of the cylinder. The
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distance from the atom to the center axis of the cylinder. The
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cylinder extends infinitely along its axis.
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cylinder extends infinitely along its axis.
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</P>
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</P>
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<P>If the <I>vel</I> keyword is specified, the center (or axis) of the
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<P>A planar indenter is really an axis-aligned infinite-extent wall
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spherical (or cylindrical) indenter will move during the simulation,
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exerting the same force on atoms in the system, where <I>r</I> is the
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based on its initial position (x,y,z) and the specified (vx,vy,vz).
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distance from the plane. If the <I>side</I> parameter of the plane is
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Note that if you do multiple runs, the initial position of the
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specified as <I>lo</I> then it will indent from the lo end of the
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indenter (x,y,z) does not change, so it will continue to move at the
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simulation box, meaning that atoms with a coordinate less than the
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specified velocity.
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plane's current position will be pushed towards the hi end of the box.
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Vice versa if <I>side</I> is specified as <I>hi</I>.
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</P>
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<P>If the <I>vel</I> keyword is specified, the center (or axis or position) of
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the spherical (or cylindrical or planar) indenter will move during the
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simulation, based on its initial position (x,y,z) and the specified
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(vx,vy,vz). Note that if you do multiple runs, the initial position
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of the indenter (x,y,z) does not change, so it will continue to move
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at the specified velocity.
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</P>
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</P>
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<P>If the <I>rstart</I> keyword is specified, then the radius of the indenter
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<P>If the <I>rstart</I> keyword is specified, then the radius of the indenter
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is a time-dependent quantity. R0 is the value assigned at the start
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is a time-dependent quantity. R0 is the value assigned at the start
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@ -94,9 +106,10 @@ choice affects not only the indenter's physical geometry, but also its
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velocity and force constant since they are defined in terms of
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velocity and force constant since they are defined in terms of
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distance as well.
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distance as well.
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</P>
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</P>
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<P>IMPORTANT NOTE: You should insure the indenter's extent does not
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<P>IMPORTANT NOTE: For spherical and cylindrical indenters, you should
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overlap a periodic boundary, either for a fixed indenter, or one that
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insure the indenter's extent does not overlap a periodic boundary,
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moves. No check for such overlaps is performed by the code.
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either for a fixed indenter, or one that moves. No check for such
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overlaps is performed by the code.
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</P>
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</P>
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<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
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<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
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</P>
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</P>
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@ -16,14 +16,18 @@ ID, group-ID are documented in "fix"_fix.html command :ulb,l
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indent = style name of this fix command :l
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indent = style name of this fix command :l
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k = force constant for indenter surface (force/distance^2 units) :l
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k = force constant for indenter surface (force/distance^2 units) :l
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one or more keyword/value pairs may be appended :l
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one or more keyword/value pairs may be appended :l
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keyword = {sphere} or {cylinder} or {vel} or {rstart} or {units} :l
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keyword = {sphere} or {cylinder} or {plane} or {vel} or {rstart} or {units} :l
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{sphere} args = x y z R
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{sphere} args = x y z R
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x,y,z = initial position of center of indenter
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x,y,z = initial position of center of indenter (distance units)
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R = sphere radius of indenter (distance units)
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R = sphere radius of indenter (distance units)
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{cylinder} args = dim c1 c2 R
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{cylinder} args = dim c1 c2 R
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dim = x or y or z = axis of cylinder
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dim = {x} or {y} or {z} = axis of cylinder
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c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
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c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
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R = cylinder radius of indenter (distance units)
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R = cylinder radius of indenter (distance units)
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{plane} args = dim pos side
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dim = {x} or {y} or {z} = plane perpendicular to this dimension
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pos = position of plane in dimension x, y, or z (distance units)
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side = {lo} or {hi}
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{vel} args = vx vy vz
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{vel} args = vx vy vz
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vx,vy,vz = velocity of center of indenter (velocity units)
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vx,vy,vz = velocity of center of indenter (velocity units)
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{rstart} value = R0
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{rstart} value = R0
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@ -45,8 +49,8 @@ Insert an indenter within a simulation box. The indenter repels all
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atoms that touch it, so it can be used to push into a material or as
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atoms that touch it, so it can be used to push into a material or as
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an obstacle in a flow.
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an obstacle in a flow.
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The indenter can either be spherical or cylindrical. You must set
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The indenter can either be spherical or cylindrical or planar. You
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one of those 2 keywords.
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must set one of those 3 keywords.
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A spherical indenter exerts a force of magnitude
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A spherical indenter exerts a force of magnitude
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@ -61,12 +65,20 @@ A cylindrical indenter exerts the same force, except that {r} is the
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distance from the atom to the center axis of the cylinder. The
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distance from the atom to the center axis of the cylinder. The
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cylinder extends infinitely along its axis.
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cylinder extends infinitely along its axis.
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If the {vel} keyword is specified, the center (or axis) of the
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A planar indenter is really an axis-aligned infinite-extent wall
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spherical (or cylindrical) indenter will move during the simulation,
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exerting the same force on atoms in the system, where {r} is the
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based on its initial position (x,y,z) and the specified (vx,vy,vz).
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distance from the plane. If the {side} parameter of the plane is
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Note that if you do multiple runs, the initial position of the
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specified as {lo} then it will indent from the lo end of the
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indenter (x,y,z) does not change, so it will continue to move at the
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simulation box, meaning that atoms with a coordinate less than the
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specified velocity.
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plane's current position will be pushed towards the hi end of the box.
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Vice versa if {side} is specified as {hi}.
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If the {vel} keyword is specified, the center (or axis or position) of
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the spherical (or cylindrical or planar) indenter will move during the
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simulation, based on its initial position (x,y,z) and the specified
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(vx,vy,vz). Note that if you do multiple runs, the initial position
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of the indenter (x,y,z) does not change, so it will continue to move
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at the specified velocity.
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If the {rstart} keyword is specified, then the radius of the indenter
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If the {rstart} keyword is specified, then the radius of the indenter
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is a time-dependent quantity. R0 is the value assigned at the start
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is a time-dependent quantity. R0 is the value assigned at the start
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@ -85,9 +97,10 @@ choice affects not only the indenter's physical geometry, but also its
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velocity and force constant since they are defined in terms of
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velocity and force constant since they are defined in terms of
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distance as well.
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distance as well.
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IMPORTANT NOTE: You should insure the indenter's extent does not
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IMPORTANT NOTE: For spherical and cylindrical indenters, you should
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overlap a periodic boundary, either for a fixed indenter, or one that
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insure the indenter's extent does not overlap a periodic boundary,
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moves. No check for such overlaps is performed by the code.
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either for a fixed indenter, or one that moves. No check for such
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overlaps is performed by the code.
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[Restart, fix_modify, output, run start/stop, minimize info:]
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[Restart, fix_modify, output, run start/stop, minimize info:]
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