mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3856 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
parent
7ee1c0c9e7
commit
f8fa87eb7a
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@ -65,10 +65,8 @@ that uses global vector values from a compute as input. See <A HREF = "Section_
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section</A> for an overview of LAMMPS output
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options.
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</P>
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<P>The vector values calculated by this compute are "intensive", meaning
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it is independent of the number of atoms in the simulation.
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</P>
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<P>The vector values will be in distance <A HREF = "units.html">units</A>.
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<P>The vector values calculated by this compute are "intensive". The
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vector values will be in distance <A HREF = "units.html">units</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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@ -62,10 +62,8 @@ that uses global vector values from a compute as input. See "this
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section"_Section_howto.html#4_15 for an overview of LAMMPS output
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options.
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The vector values calculated by this compute are "intensive", meaning
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it is independent of the number of atoms in the simulation.
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The vector values will be in distance "units"_units.html.
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The vector values calculated by this compute are "intensive". The
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vector values will be in distance "units"_units.html.
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[Restrictions:] none
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@ -64,8 +64,7 @@ accessed by various <A HREF = "Section_howto.html#4_15">output commands</A>. Th
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scalar is the potential energy discussed above. The vector is the
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total force on the group of atoms before the forces on individual
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atoms are changed by the fix. The scalar vector values calculated by
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this fix are "extensive", meaning they scale with the number of atoms
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in the simulation.
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this fix are "extensive".
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</P>
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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.
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|
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@ -55,8 +55,7 @@ accessed by various "output commands"_Section_howto.html#4_15. The
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scalar is the potential energy discussed above. The vector is the
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total force on the group of atoms before the forces on individual
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atoms are changed by the fix. The scalar vector values calculated by
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this fix are "extensive", meaning they scale with the number of atoms
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in the simulation.
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this fix are "extensive".
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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.
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|
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@ -289,8 +289,7 @@ divided by the total count (not including missing counts), so that the
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values in the 3rd column sum to 1.0.
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</P>
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<P>The vector and array values calculated by this fix are all treated as
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"intensive", meaning they are independent of the number of atoms in
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the simulation. If this is not the case, e.g. due to histogramming
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"intensive". If this is not the case, e.g. due to histogramming
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per-atom input values, then you will need to account for that when
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interpreting the values produced by this fix.
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</P>
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@ -277,8 +277,7 @@ divided by the total count (not including missing counts), so that the
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values in the 3rd column sum to 1.0.
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The vector and array values calculated by this fix are all treated as
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"intensive", meaning they are independent of the number of atoms in
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the simulation. If this is not the case, e.g. due to histogramming
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"intensive". If this is not the case, e.g. due to histogramming
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per-atom input values, then you will need to account for that when
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interpreting the values produced by this fix.
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@ -301,8 +301,7 @@ quantities. When the array is accessed with an I that exceeds the
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current number of layers, than a 0.0 is returned by the fix instead of
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an error, since the number of layers can vary as a simulation runs,
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depending on the simulation box size. The array values calculated by
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this fix are "intensive", meaning they are independent of the number
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of atoms in the simulation, since they are already normalized by the
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this fix are "intensive", since they are already normalized by the
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count of atoms in each layer.
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</P>
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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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|
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@ -286,8 +286,7 @@ quantities. When the array is accessed with an I that exceeds the
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current number of layers, than a 0.0 is returned by the fix instead of
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an error, since the number of layers can vary as a simulation runs,
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depending on the simulation box size. The array values calculated by
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this fix are "intensive", meaning they are independent of the number
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of atoms in the simulation, since they are already normalized by the
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this fix are "intensive", since they are already normalized by the
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count of atoms in each layer.
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No parameter of this fix can be used with the {start/stop} keywords of
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|
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@ -281,13 +281,11 @@ inputs.
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<P>If the fix prouduces a scalar or vector, then the scalar and each
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element of the vector may be either "intensive" or "extensive". If
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the fix produces an array, then all elements in the array will be
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either "intensive" or "extensive". Intensive means the value is
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independent of the number of atoms in the simulation. Extensive means
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the value scales with the number of atoms in the simulation. If a
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compute or fix provides the value being time averaged, then the
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compute or fix determines whether the value is intensive or extensive;
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see the doc page for that compute or fix for further info. Values
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produced by a variable are whatever the variable calculates.
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either "intensive" or "extensive". If a compute or fix provides the
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value being time averaged, then the compute or fix determines whether
|
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the value is intensive or extensive; see the doc page for that compute
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or fix for further info. Values produced by a variable are whatever
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the variable calculates.
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</P>
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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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|
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@ -269,13 +269,11 @@ inputs.
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If the fix prouduces a scalar or vector, then the scalar and each
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element of the vector may be either "intensive" or "extensive". If
|
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the fix produces an array, then all elements in the array will be
|
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either "intensive" or "extensive". Intensive means the value is
|
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independent of the number of atoms in the simulation. Extensive means
|
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the value scales with the number of atoms in the simulation. If a
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compute or fix provides the value being time averaged, then the
|
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compute or fix determines whether the value is intensive or extensive;
|
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see the doc page for that compute or fix for further info. Values
|
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produced by a variable are whatever the variable calculates.
|
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either "intensive" or "extensive". If a compute or fix provides the
|
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value being time averaged, then the compute or fix determines whether
|
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the value is intensive or extensive; see the doc page for that compute
|
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or fix for further info. Values produced by a variable are whatever
|
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the variable calculates.
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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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|
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@ -66,8 +66,7 @@ are relevant to this fix.
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various <A HREF = "Section_howto.html#4_15">output commands</A>. This is the total
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force on the group of atoms before the forces on individual atoms are
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changed by the fix. The vector values calculated by this fix are
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"extensive", meaning they scale with the number of atoms in the
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simulation.
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"extensive".
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</P>
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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.
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|
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@ -57,8 +57,7 @@ This fix computes a 3-vector of forces, which can be accessed by
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various "output commands"_Section_howto.html#4_15. This is the total
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force on the group of atoms before the forces on individual atoms are
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changed by the fix. The vector values calculated by this fix are
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"extensive", meaning they scale with the number of atoms in the
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simulation.
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"extensive".
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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.
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|
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@ -152,8 +152,7 @@ second component of the vector is the cummulative number of swaps
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attempted (whether accepted or rejected). Note that a swap "attempt"
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only occurs when swap partners meeting the criteria described above
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are found on a particular timestep. The vector values calculated by
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this fix are "intensive", meaning they are independent of the number
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of atoms in the simulation.
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this fix are "intensive".
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</P>
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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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|
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@ -149,8 +149,7 @@ second component of the vector is the cummulative number of swaps
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attempted (whether accepted or rejected). Note that a swap "attempt"
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only occurs when swap partners meeting the criteria described above
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are found on a particular timestep. The vector values calculated by
|
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this fix are "intensive", meaning they are independent of the number
|
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of atoms in the simulation.
|
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this fix are "intensive".
|
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|
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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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|
|
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@ -48,8 +48,7 @@ are relevant to this fix.
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<P>This fix computes a 3-vector of forces, which can be accessed by
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various <A HREF = "Section_howto.html#4_15">output commands</A>. This is the total
|
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force on the group of atoms by the drag force. The vector values
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calculated by this fix are "extensive", meaning they scale with the
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number of atoms in the simulation.
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calculated by this fix are "extensive".
|
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</P>
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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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|
|
|
@ -46,8 +46,7 @@ are relevant to this fix.
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This fix computes a 3-vector of forces, which can be accessed by
|
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various "output commands"_Section_howto.html#4_15. This is the total
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force on the group of atoms by the drag force. The vector values
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calculated by this fix are "extensive", meaning they scale with the
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number of atoms in the simulation.
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calculated by this fix are "extensive".
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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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|
|
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@ -73,8 +73,7 @@ are relevant to this fix.
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The cumulative simulation time (in time units) is stored as the first
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element of a vector. Both these quantities can be accessed by various
|
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<A HREF = "Section_howto.html#4_15">output commands</A>. The scalar and vector
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values calculated by this fix are "intensive", meaning they are
|
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independent of the number of atoms in the simulation.
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values calculated by this fix are "intensive".
|
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</P>
|
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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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|
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@ -69,8 +69,7 @@ The current timestep size is stored as a scalar quantity by this fix.
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The cumulative simulation time (in time units) is stored as the first
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element of a vector. Both these quantities can be accessed by various
|
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"output commands"_Section_howto.html#4_15. The scalar and vector
|
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values calculated by this fix are "intensive", meaning they are
|
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independent of the number of atoms in the simulation.
|
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values calculated by this fix are "intensive".
|
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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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|
|
|
@ -51,8 +51,7 @@ are relevant to this fix.
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</P>
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<P>The cummulative number of deleted atoms is stored as a scalar quantity
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by this fix. This quantity can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
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commands</A>. The scalar value is "intensive",
|
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meaning it is independent of the number of atoms in the simulation.
|
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commands</A>. The scalar value is "intensive".
|
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</P>
|
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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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|
|
|
@ -48,8 +48,7 @@ are relevant to this fix.
|
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|
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The cummulative number of deleted atoms is stored as a scalar quantity
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by this fix. This quantity can be accessed by various "output
|
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commands"_Section_howto.html#4_15. The scalar value is "intensive",
|
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meaning it is independent of the number of atoms in the simulation.
|
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commands"_Section_howto.html#4_15. The scalar value is "intensive".
|
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|
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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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|
|
|
@ -40,8 +40,7 @@ are relevant to this fix.
|
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various <A HREF = "Section_howto.html#4_15">output commands</A>. This is the total
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force on the group of atoms before the forces on individual atoms are
|
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changed by the fix. The vector values calculated by this fix are
|
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"extensive", meaning they scale with the number of atoms in the
|
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simulation.
|
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"extensive".
|
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</P>
|
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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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|
|
|
@ -37,8 +37,7 @@ This fix computes a 3-vector of forces, which can be accessed by
|
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various "output commands"_Section_howto.html#4_15. This is the total
|
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force on the group of atoms before the forces on individual atoms are
|
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changed by the fix. The vector values calculated by this fix are
|
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"extensive", meaning they scale with the number of atoms in the
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simulation.
|
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"extensive".
|
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|
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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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|
|
|
@ -71,8 +71,7 @@ are relevant to this fix.
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<P>This fix computes a scalar which can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
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commands</A>. This scalar is the most recent
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value by which velocites were scaled. The scalar value calculated by
|
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this fix is "intensive", meaning it is independent of the number of
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atoms in the simulation.
|
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this fix is "intensive".
|
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</P>
|
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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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|
|
|
@ -68,8 +68,7 @@ are relevant to this fix.
|
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This fix computes a scalar which can be accessed by various "output
|
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commands"_Section_howto.html#4_15. This scalar is the most recent
|
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value by which velocites were scaled. The scalar value calculated by
|
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this fix is "intensive", meaning it is independent of the number of
|
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atoms in the simulation.
|
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this fix is "intensive".
|
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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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|
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@ -144,8 +144,7 @@ with the indenter is K/3 (r - R)^3.
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<P>This fix computes a scalar energy and a 3-vector of forces (on the
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indenter), which can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>. The scalar and vector values
|
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calculated by this fix are "extensive", meaning they scale with the
|
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number of atoms in the simulation.
|
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calculated by this fix are "extensive".
|
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</P>
|
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<P>This fix can adjust the indenter position and radius over multiple
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runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A>
|
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|
|
|
@ -135,8 +135,7 @@ with the indenter is K/3 (r - R)^3.
|
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This fix computes a scalar energy and a 3-vector of forces (on the
|
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indenter), which can be accessed by various "output
|
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commands"_Section_howto.html#4_15. The scalar and vector values
|
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calculated by this fix are "extensive", meaning they scale with the
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number of atoms in the simulation.
|
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calculated by this fix are "extensive".
|
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|
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This fix can adjust the indenter position and radius over multiple
|
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runs, using the {start} and {stop} keywords of the "run"_run.html
|
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|
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@ -173,9 +173,8 @@ setting the <I>tally</I> keyword to <I>yes</I>.
|
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<P>The cummulative energy change due to this fix is stored as a scalar
|
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quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation. Note that use of this option requires setting the
|
||||
<I>tally</I> keyword to <I>yes</I>.
|
||||
this fix is "extensive". Note that calculation of this quantity
|
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requires setting the <I>tally</I> keyword to <I>yes</I>.
|
||||
</P>
|
||||
<P>This fix can ramp its target temperature over multiple runs, using the
|
||||
<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the
|
||||
|
|
|
@ -163,9 +163,8 @@ setting the {tally} keyword to {yes}.
|
|||
The cummulative energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various "output
|
||||
commands"_Section_howto.html#4_15. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation. Note that use of this option requires setting the
|
||||
{tally} keyword to {yes}.
|
||||
this fix is "extensive". Note that calculation of this quantity
|
||||
requires setting the {tally} keyword to {yes}.
|
||||
|
||||
This fix can ramp its target temperature over multiple runs, using the
|
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{start} and {stop} keywords of the "run"_run.html command. See the
|
||||
|
|
|
@ -190,8 +190,7 @@ output</A>.
|
|||
<P>The cummulative energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
</P>
|
||||
<P>This fix can ramp its target pressure over multiple runs, using the
|
||||
<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the
|
||||
|
|
|
@ -180,8 +180,7 @@ output"_thermo_style.html.
|
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The cummulative energy change due to this fix is stored as a scalar
|
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quantity, which can be accessed by various "output
|
||||
commands"_Section_howto.html#4_15. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
|
||||
This fix can ramp its target pressure over multiple runs, using the
|
||||
{start} and {stop} keywords of the "run"_run.html command. See the
|
||||
|
|
|
@ -227,8 +227,7 @@ barostatting to the system's potential energy as part of
|
|||
<P>The cummulative energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
</P>
|
||||
<P>This fix can ramp its target temperature and pressure over multiple
|
||||
runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A>
|
||||
|
|
|
@ -216,8 +216,7 @@ barostatting to the system's potential energy as part of
|
|||
The cummulative energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various "output
|
||||
commands"_Section_howto.html#4_15. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
|
||||
This fix can ramp its target temperature and pressure over multiple
|
||||
runs, using the {start} and {stop} keywords of the "run"_run.html
|
||||
|
|
|
@ -201,8 +201,7 @@ barostatting to the system's potential energy as part of
|
|||
<P>The cummulative energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
</P>
|
||||
<P>This fix can ramp its target temperature and pressure over multiple
|
||||
runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A>
|
||||
|
|
|
@ -190,8 +190,7 @@ barostatting to the system's potential energy as part of
|
|||
The cummulative energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various "output
|
||||
commands"_Section_howto.html#4_15. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
|
||||
This fix can ramp its target temperature and pressure over multiple
|
||||
runs, using the {start} and {stop} keywords of the "run"_run.html
|
||||
|
|
|
@ -203,8 +203,7 @@ barostatting to the system's potential energy as part of
|
|||
<P>The potential cummulative energy change due to this fix is stored as a
|
||||
scalar quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
</P>
|
||||
<P>This fix can ramp its target temperature and pressure over multiple
|
||||
runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A>
|
||||
|
|
|
@ -192,8 +192,7 @@ barostatting to the system's potential energy as part of
|
|||
The potential cummulative energy change due to this fix is stored as a
|
||||
scalar quantity, which can be accessed by various "output
|
||||
commands"_Section_howto.html#4_15. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
|
||||
This fix can ramp its target temperature and pressure over multiple
|
||||
runs, using the {start} and {stop} keywords of the "run"_run.html
|
||||
|
|
|
@ -64,8 +64,7 @@ timestep in a velocity Verlet timestepping algorithm. This is a
|
|||
cumulative quantity for the current run, but is re-initialized to
|
||||
zero each time a run is performed. This value can be accessed by
|
||||
various <A HREF = "Section_howto.html#4_15">output commands</A>. The scalar value
|
||||
calculated by this fix is "extensive", meaning it scales with the
|
||||
number of atoms in the simulation.
|
||||
calculated by this fix is "extensive".
|
||||
</P>
|
||||
<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. This fix is not invoked during <A HREF = "minimize.html">energy
|
||||
|
|
|
@ -61,8 +61,7 @@ timestep in a velocity Verlet timestepping algorithm. This is a
|
|||
cumulative quantity for the current run, but is re-initialized to
|
||||
zero each time a run is performed. This value can be accessed by
|
||||
various "output commands"_Section_howto.html#4_15. The scalar value
|
||||
calculated by this fix is "extensive", meaning it scales with the
|
||||
number of atoms in the simulation.
|
||||
calculated by this fix is "extensive".
|
||||
|
||||
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
|
||||
|
|
|
@ -151,8 +151,7 @@ output</A>.
|
|||
<P>The cummulative energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
</P>
|
||||
<P>This fix can ramp its target temperature over multiple runs, using the
|
||||
<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the
|
||||
|
|
|
@ -142,8 +142,7 @@ output"_thermo_style.html.
|
|||
The cummulative energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various "output
|
||||
commands"_Section_howto.html#4_15. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
|
||||
This fix can ramp its target temperature over multiple runs, using the
|
||||
{start} and {stop} keywords of the "run"_run.html command. See the
|
||||
|
|
|
@ -125,8 +125,7 @@ output</A>.
|
|||
<P>The cummulative energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
</P>
|
||||
<P>This fix can ramp its target temperature over multiple runs, using the
|
||||
<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the
|
||||
|
|
|
@ -116,8 +116,7 @@ output"_thermo_style.html.
|
|||
The cummulative energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various "output
|
||||
commands"_Section_howto.html#4_15. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
|
||||
This fix can ramp its target temperature over multiple runs, using the
|
||||
{start} and {stop} keywords of the "run"_run.html command. See the
|
||||
|
|
|
@ -144,8 +144,7 @@ output</A>.
|
|||
<P>The cummulative energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
</P>
|
||||
<P>This fix can ramp its target temperature over multiple runs, using the
|
||||
<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the
|
||||
|
|
|
@ -135,8 +135,7 @@ output"_thermo_style.html.
|
|||
The cummulative energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various "output
|
||||
commands"_Section_howto.html#4_15. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
|
||||
This fix can ramp its target temperature over multiple runs, using the
|
||||
{start} and {stop} keywords of the "run"_run.html command. See the
|
||||
|
|
|
@ -128,8 +128,7 @@ output</A>.
|
|||
<P>The cummulative energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
</P>
|
||||
<P>This fix can ramp its target temperature over multiple runs, using the
|
||||
<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the
|
||||
|
|
|
@ -119,8 +119,7 @@ output"_thermo_style.html.
|
|||
The cummulative energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various "output
|
||||
commands"_Section_howto.html#4_15. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
|
||||
This fix can ramp its target temperature over multiple runs, using the
|
||||
{start} and {stop} keywords of the "run"_run.html command. See the
|
||||
|
|
|
@ -129,8 +129,7 @@ boundary driving force to the system's potential energy as part of
|
|||
<P>The potential energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
</P>
|
||||
<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. This fix is not invoked during <A HREF = "minimize.html">energy
|
||||
|
|
|
@ -126,8 +126,7 @@ boundary driving force to the system's potential energy as part of
|
|||
The potential energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various "output
|
||||
commands"_Section_howto.html#4_15. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
|
||||
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
|
||||
|
|
|
@ -224,8 +224,7 @@ For the <I>single</I> keyword there is just one rigid body. For the
|
|||
For the <I>group</I> keyword, the list of group IDs determines the ordering
|
||||
of bodies.
|
||||
</P>
|
||||
<P>The array values calculated by this fix are "intensive", meaning they
|
||||
are independent of the number of atoms in the simulation.
|
||||
<P>The array values calculated by this fix are "intensive".
|
||||
</P>
|
||||
<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. This fix is not invoked during <A HREF = "minimize.html">energy
|
||||
|
|
|
@ -215,8 +215,7 @@ For the {single} keyword there is just one rigid body. For the
|
|||
For the {group} keyword, the list of group IDs determines the ordering
|
||||
of bodies.
|
||||
|
||||
The array values calculated by this fix are "intensive", meaning they
|
||||
are independent of the number of atoms in the simulation.
|
||||
The array values calculated by this fix are "intensive".
|
||||
|
||||
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
|
||||
|
|
|
@ -45,8 +45,7 @@ are relevant to this fix.
|
|||
various <A HREF = "Section_howto.html#4_15">output commands</A>. This is the total
|
||||
force on the group of atoms before the forces on individual atoms are
|
||||
changed by the fix. The vector values calculated by this fix are
|
||||
"extensive", meaning they scale with the number of atoms in the
|
||||
simulation.
|
||||
"extensive".
|
||||
</P>
|
||||
<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.
|
||||
|
|
|
@ -42,8 +42,7 @@ This fix computes a 3-vector of forces, which can be accessed by
|
|||
various "output commands"_Section_howto.html#4_15. This is the total
|
||||
force on the group of atoms before the forces on individual atoms are
|
||||
changed by the fix. The vector values calculated by this fix are
|
||||
"extensive", meaning they scale with the number of atoms in the
|
||||
simulation.
|
||||
"extensive".
|
||||
|
||||
No parameter of this fix can be used with the {start/stop} keywords of
|
||||
the "run"_run.html command.
|
||||
|
|
|
@ -124,8 +124,7 @@ forces times displacement).
|
|||
<P>The force is the total force on the group of atoms by the spring. In
|
||||
the case of the <I>couple</I> style, it is the force on the fix group
|
||||
(group-ID) or the negative of the force on the 2nd group (group-ID2).
|
||||
The vector values calculated by this fix are "extensive", meaning they
|
||||
scale with the number of atoms in the simulation.
|
||||
The vector values calculated by this fix are "extensive".
|
||||
</P>
|
||||
<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. This fix is not invoked during <A HREF = "minimize.html">energy
|
||||
|
|
|
@ -115,8 +115,7 @@ forces times displacement).
|
|||
The force is the total force on the group of atoms by the spring. In
|
||||
the case of the {couple} style, it is the force on the fix group
|
||||
(group-ID) or the negative of the force on the 2nd group (group-ID2).
|
||||
The vector values calculated by this fix are "extensive", meaning they
|
||||
scale with the number of atoms in the simulation.
|
||||
The vector values calculated by this fix are "extensive".
|
||||
|
||||
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
|
||||
|
|
|
@ -115,8 +115,7 @@ the spring, as a positive value if (r-R0) > 0 and a negative value if
|
|||
(r-R0) < 0. This sign convention can be useful when using the spring
|
||||
force to compute a potential of mean force (PMF).
|
||||
</P>
|
||||
<P>The scalar and vector values calculated by this fix are "extensive",
|
||||
meaning they scale with the number of atoms in the simulation.
|
||||
<P>The scalar and vector values calculated by this fix are "extensive".
|
||||
</P>
|
||||
<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.
|
||||
|
|
|
@ -108,8 +108,7 @@ the spring, as a positive value if (r-R0) > 0 and a negative value if
|
|||
(r-R0) < 0. This sign convention can be useful when using the spring
|
||||
force to compute a potential of mean force (PMF).
|
||||
|
||||
The scalar and vector values calculated by this fix are "extensive",
|
||||
meaning they scale with the number of atoms in the simulation.
|
||||
The scalar and vector values calculated by this fix are "extensive".
|
||||
|
||||
No parameter of this fix can be used with the {start/stop} keywords of
|
||||
the "run"_run.html command.
|
||||
|
|
|
@ -119,8 +119,7 @@ output</A>.
|
|||
<P>The cummulative energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
</P>
|
||||
<P>This fix can ramp its target temperature over multiple runs, using the
|
||||
<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the
|
||||
|
|
|
@ -116,8 +116,7 @@ output"_thermo_style.html.
|
|||
The cummulative energy change due to this fix is stored as a scalar
|
||||
quantity, which can be accessed by various "output
|
||||
commands"_Section_howto.html#4_15. The scalar value calculated by
|
||||
this fix is "extensive", meaning it scales with the number of atoms in
|
||||
the simulation.
|
||||
this fix is "extensive".
|
||||
|
||||
This fix can ramp its target temperature over multiple runs, using the
|
||||
{start} and {stop} keywords of the "run"_run.html command. See the
|
||||
|
|
|
@ -115,8 +115,7 @@ the quantity are energy; see the <A HREF = "units.html">units</A> command for
|
|||
details. This quantity can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>, such as <A HREF = "thermo_style.html">thermo_style
|
||||
custom</A>. The scalar value calculated by this fix is
|
||||
"intensive", meaning it is independent of the number of atoms in the
|
||||
simulation.
|
||||
"intensive".
|
||||
</P>
|
||||
<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. This fix is not invoked during <A HREF = "minimize.html">energy
|
||||
|
|
|
@ -105,8 +105,7 @@ the quantity are energy; see the "units"_units.html command for
|
|||
details. This quantity can be accessed by various "output
|
||||
commands"_Section_howto.html#4_15, such as "thermo_style
|
||||
custom"_thermo_style.html. The scalar value calculated by this fix is
|
||||
"intensive", meaning it is independent of the number of atoms in the
|
||||
simulation.
|
||||
"intensive".
|
||||
|
||||
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
|
||||
|
|
|
@ -159,8 +159,7 @@ energy. As a result of this, users may notice slight fluctuations in
|
|||
the sum of the atomic and electronic subsystem energies reported at
|
||||
the end of the timestep.
|
||||
</P>
|
||||
<P>The vector values calculated by this fix are "extensive",
|
||||
meaning they scale with the number of atoms in the simulation.
|
||||
<P>The vector values calculated by this fix are "extensive".
|
||||
</P>
|
||||
<P>IMPORTANT NOTE: The current implementation creates a copy of the
|
||||
electron grid that overlays the entire simulation domain, for each
|
||||
|
|
|
@ -156,8 +156,7 @@ energy. As a result of this, users may notice slight fluctuations in
|
|||
the sum of the atomic and electronic subsystem energies reported at
|
||||
the end of the timestep.
|
||||
|
||||
The vector values calculated by this fix are "extensive",
|
||||
meaning they scale with the number of atoms in the simulation.
|
||||
The vector values calculated by this fix are "extensive".
|
||||
|
||||
IMPORTANT NOTE: The current implementation creates a copy of the
|
||||
electron grid that overlays the entire simulation domain, for each
|
||||
|
|
|
@ -123,8 +123,7 @@ and accumlates thereafter, once every N steps. The units of the
|
|||
quantity are momentum = mass*velocity. This quantity can be accessed
|
||||
by various <A HREF = "Section_howto.html#4_15">output commands</A>, such as
|
||||
<A HREF = "thermo_style.html">thermo_style custom</A>. The scalar value calculated
|
||||
by this fix is "intensive", meaning it is independent of the number of
|
||||
atoms in the simulation.
|
||||
by this fix is "intensive".
|
||||
</P>
|
||||
<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. This fix is not invoked during <A HREF = "minimize.html">energy
|
||||
|
|
|
@ -112,8 +112,7 @@ and accumlates thereafter, once every N steps. The units of the
|
|||
quantity are momentum = mass*velocity. This quantity can be accessed
|
||||
by various "output commands"_Section_howto.html#4_15, such as
|
||||
"thermo_style custom"_thermo_style.html. The scalar value calculated
|
||||
by this fix is "intensive", meaning it is independent of the number of
|
||||
atoms in the simulation.
|
||||
by this fix is "intensive".
|
||||
|
||||
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
|
||||
|
|
|
@ -192,15 +192,14 @@ output</A>.
|
|||
<P>This fix computes a scalar energy and a 6-length vector of forces (one
|
||||
force magnitude per wall), which can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>. The scalar and vector values
|
||||
calculated by this fix are "extensive", meaning they scale with the
|
||||
number of atoms in the simulation. Note that the scalar energy is the
|
||||
sum of interactions with all defined walls. If you want the energy on
|
||||
a per-wall basis, you need to use multiple fix wall commands. The 6
|
||||
vector quantities are the force on the <I>xlo</I> wall, the <I>xhi</I> wall,
|
||||
<I>ylo</I>, <I>yhi</I>, <I>zlo</I>, <I>zhi</I>. These values will only be non-zero if the
|
||||
corresponding wall is defined. Note that an outward force on a wall
|
||||
will be a negative value for <I>lo</I> walls and a positive value for <I>hi</I>
|
||||
walls.
|
||||
calculated by this fix are "extensive". Note that the scalar energy
|
||||
is the sum of interactions with all defined walls. If you want the
|
||||
energy on a per-wall basis, you need to use multiple fix wall
|
||||
commands. The 6 vector quantities are the force on the <I>xlo</I> wall,
|
||||
the <I>xhi</I> wall, <I>ylo</I>, <I>yhi</I>, <I>zlo</I>, <I>zhi</I>. These values will only be
|
||||
non-zero if the corresponding wall is defined. Note that an outward
|
||||
force on a wall will be a negative value for <I>lo</I> walls and a positive
|
||||
value for <I>hi</I> walls.
|
||||
</P>
|
||||
<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.
|
||||
|
|
|
@ -181,15 +181,14 @@ output"_thermo_style.html.
|
|||
This fix computes a scalar energy and a 6-length vector of forces (one
|
||||
force magnitude per wall), which can be accessed by various "output
|
||||
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. Note that the scalar energy is the
|
||||
sum of interactions with all defined walls. If you want the energy on
|
||||
a per-wall basis, you need to use multiple fix wall commands. The 6
|
||||
vector quantities are the force on the {xlo} wall, the {xhi} wall,
|
||||
{ylo}, {yhi}, {zlo}, {zhi}. These values will only be non-zero if the
|
||||
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.
|
||||
calculated by this fix are "extensive". Note that the scalar energy
|
||||
is the sum of interactions with all defined walls. If you want the
|
||||
energy on a per-wall basis, you need to use multiple fix wall
|
||||
commands. The 6 vector quantities are the force on the {xlo} wall,
|
||||
the {xhi} wall, {ylo}, {yhi}, {zlo}, {zhi}. These values will only be
|
||||
non-zero if the 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.
|
||||
|
||||
No parameter of this fix can be used with the {start/stop} keywords of
|
||||
the "run"_run.html command.
|
||||
|
|
|
@ -161,9 +161,8 @@ output</A>.
|
|||
<P>This fix computes a scalar energy and a 3-length vector of forces,
|
||||
which can be accessed by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>. The scalar and vector values
|
||||
calculated by this fix are "extensive", meaning they scale with the
|
||||
number of atoms in the simulation. The scalar energy is the sum of
|
||||
energy interactions for all particles interacting with the wall
|
||||
calculated by this fix are "extensive". The scalar energy is the sum
|
||||
of energy interactions for all particles interacting with the wall
|
||||
represented by the region surface. The 3 vector quantities are the
|
||||
x,y,z components of the total force acting on the wall due to the
|
||||
particles.
|
||||
|
|
|
@ -158,9 +158,8 @@ output"_thermo_style.html.
|
|||
This fix computes a scalar energy and a 3-length vector of forces,
|
||||
which can be accessed by various "output
|
||||
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. The scalar energy is the sum of
|
||||
energy interactions for all particles interacting with the wall
|
||||
calculated by this fix are "extensive". The scalar energy is the sum
|
||||
of energy interactions for all particles interacting with the wall
|
||||
represented by the region surface. The 3 vector quantities are the
|
||||
x,y,z components of the total force acting on the wall due to the
|
||||
particles.
|
||||
|
|
Loading…
Reference in New Issue