some more fixups
This commit is contained in:
@ -301,7 +301,7 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
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Specified bond type is not valid.
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Specified bond type is not valid.
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*Bad fix ID in fix append/atoms command*
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*Bad fix ID in fix append/atoms command*
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The value of the fix_id for keyword spatial must start with 'f_'.
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The value of the fix_id for keyword spatial must start with "f\_".
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*Bad grid of processors*
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*Bad grid of processors*
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The 3d grid of processors defined by the processors command does not
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The 3d grid of processors defined by the processors command does not
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@ -270,14 +270,14 @@ chunk ID to the atom. *Nchunk* is set to the largest chunk ID. Note
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that this excludes atoms which are not in the specified group or
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that this excludes atoms which are not in the specified group or
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optional region.
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optional region.
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If the style begins with "c_", a compute ID must follow which has been
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If the style begins with "c\_", a compute ID must follow which has been
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previously defined in the input script. If no bracketed integer is
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previously defined in the input script. If no bracketed integer is
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appended, the per-atom vector calculated by the compute is used. If a
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appended, the per-atom vector calculated by the compute is used. If a
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bracketed integer is appended, the Ith column of the per-atom array
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bracketed integer is appended, the Ith column of the per-atom array
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calculated by the compute is used. Users can also write code for
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calculated by the compute is used. Users can also write code for
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their own compute styles and :doc:`add them to LAMMPS <Modify>`.
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their own compute styles and :doc:`add them to LAMMPS <Modify>`.
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If the style begins with "f_", a fix ID must follow which has been
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If the style begins with "f\_", a fix ID must follow which has been
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previously defined in the input script. If no bracketed integer is
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previously defined in the input script. If no bracketed integer is
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appended, the per-atom vector calculated by the fix is used. If a
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appended, the per-atom vector calculated by the fix is used. If a
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bracketed integer is appended, the Ith column of the per-atom array
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bracketed integer is appended, the Ith column of the per-atom array
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@ -286,7 +286,7 @@ their values on certain timesteps, which must be compatible with the
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timestep on which this compute accesses the fix, else an error
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timestep on which this compute accesses the fix, else an error
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results. Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
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results. Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
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If a value begins with "v_", a variable name for an *atom* or
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If a value begins with "v\_", a variable name for an *atom* or
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*atomfile* style :doc:`variable <variable>` must follow which has been
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*atomfile* style :doc:`variable <variable>` must follow which has been
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previously defined in the input script. Variables of style *atom* can
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previously defined in the input script. Variables of style *atom* can
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reference thermodynamic keywords and various per-atom attributes, or
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reference thermodynamic keywords and various per-atom attributes, or
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@ -133,7 +133,7 @@ simple rounded down to convert the value to integer indices. The
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final values should range from 1 to N (inclusive), since they are used
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final values should range from 1 to N (inclusive), since they are used
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to access values from N-length vectors.
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to access values from N-length vectors.
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If *index* begins with "c_", a compute ID must follow which has been
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If *index* begins with "c\_", a compute ID must follow which has been
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previously defined in the input script. The compute must generate
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previously defined in the input script. The compute must generate
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per-atom quantities. See the individual :doc:`compute <compute>` doc
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per-atom quantities. See the individual :doc:`compute <compute>` doc
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page for details. If no bracketed integer is appended, the per-atom
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page for details. If no bracketed integer is appended, the per-atom
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@ -144,7 +144,7 @@ styles and :doc:`add them to LAMMPS <Modify>`. See the
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discussion above for how I can be specified with a wildcard asterisk
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discussion above for how I can be specified with a wildcard asterisk
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to effectively specify multiple values.
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to effectively specify multiple values.
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If *index* begins with "f_", a fix ID must follow which has been
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If *index* begins with "f\_", a fix ID must follow which has been
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previously defined in the input script. The Fix must generate
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previously defined in the input script. The Fix must generate
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per-atom quantities. See the individual :doc:`fix <fix>` doc page for
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per-atom quantities. See the individual :doc:`fix <fix>` doc page for
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details. Note that some fixes only produce their values on certain
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details. Note that some fixes only produce their values on certain
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@ -157,7 +157,7 @@ own fix style and :doc:`add them to LAMMPS <Modify>`. See the
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discussion above for how I can be specified with a wildcard asterisk
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discussion above for how I can be specified with a wildcard asterisk
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to effectively specify multiple values.
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to effectively specify multiple values.
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If *index* begins with "v_", a variable name must follow which has
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If *index* begins with "v\_", a variable name must follow which has
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been previously defined in the input script. It must be an
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been previously defined in the input script. It must be an
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:doc:`atom-style variable <variable>`. Atom-style variables can
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:doc:`atom-style variable <variable>`. Atom-style variables can
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reference thermodynamic keywords and various per-atom attributes, or
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reference thermodynamic keywords and various per-atom attributes, or
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@ -171,7 +171,7 @@ This section explains the kinds of *input* values that can be used.
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Note that inputs reference global values, as contrasted with the
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Note that inputs reference global values, as contrasted with the
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*index* parameter which must reference per-atom values.
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*index* parameter which must reference per-atom values.
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If a value begins with "c_", a compute ID must follow which has been
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If a value begins with "c\_", a compute ID must follow which has been
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previously defined in the input script. The compute must generate a
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previously defined in the input script. The compute must generate a
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global vector or array. See the individual :doc:`compute <compute>` doc
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global vector or array. See the individual :doc:`compute <compute>` doc
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page for details. If no bracketed integer is appended, the vector
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page for details. If no bracketed integer is appended, the vector
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@ -181,7 +181,7 @@ used. Users can also write code for their own compute styles and :doc:`add them
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I can be specified with a wildcard asterisk to effectively specify
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I can be specified with a wildcard asterisk to effectively specify
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multiple values.
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multiple values.
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If a value begins with "f_", a fix ID must follow which has been
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If a value begins with "f\_", a fix ID must follow which has been
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previously defined in the input script. The fix must generate a
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previously defined in the input script. The fix must generate a
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global vector or array. See the individual :doc:`fix <fix>` doc page
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global vector or array. See the individual :doc:`fix <fix>` doc page
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for details. Note that some fixes only produce their values on
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for details. Note that some fixes only produce their values on
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@ -194,7 +194,7 @@ own fix style and :doc:`add them to LAMMPS <Modify>`. See the
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discussion above for how I can be specified with a wildcard asterisk
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discussion above for how I can be specified with a wildcard asterisk
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to effectively specify multiple values.
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to effectively specify multiple values.
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If a value begins with "v_", a variable name must follow which has
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If a value begins with "v\_", a variable name must follow which has
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been previously defined in the input script. It must be a
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been previously defined in the input script. It must be a
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:doc:`vector-style variable <variable>`. Vector-style variables can
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:doc:`vector-style variable <variable>`. Vector-style variables can
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reference thermodynamic keywords and various other attributes of
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reference thermodynamic keywords and various other attributes of
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@ -122,7 +122,7 @@ self-explanatory. Note that other atom attributes can be used as
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inputs to this fix by using the :doc:`compute property/atom <compute_property_atom>` command and then specifying
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inputs to this fix by using the :doc:`compute property/atom <compute_property_atom>` command and then specifying
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an input value from that compute.
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an input value from that compute.
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If a value begins with "c_", a compute ID must follow which has been
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If a value begins with "c\_", a compute ID must follow which has been
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previously defined in the input script. Computes can generate
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previously defined in the input script. Computes can generate
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per-atom or local quantities. See the individual
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per-atom or local quantities. See the individual
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:doc:`compute <compute>` doc page for details. If no bracketed integer
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:doc:`compute <compute>` doc page for details. If no bracketed integer
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@ -133,7 +133,7 @@ compute styles and :doc:`add them to LAMMPS <Modify>`. See the
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discussion above for how I can be specified with a wildcard asterisk
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discussion above for how I can be specified with a wildcard asterisk
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to effectively specify multiple values.
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to effectively specify multiple values.
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If a value begins with "f_", a fix ID must follow which has been
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If a value begins with "f\_", a fix ID must follow which has been
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previously defined in the input script. Fixes can generate per-atom
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previously defined in the input script. Fixes can generate per-atom
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or local quantities. See the individual :doc:`fix <fix>` doc page for
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or local quantities. See the individual :doc:`fix <fix>` doc page for
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details. Note that some fixes only produce their values on certain
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details. Note that some fixes only produce their values on certain
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@ -145,7 +145,7 @@ is used. Users can also write code for their own fix style and :doc:`add them t
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be specified with a wildcard asterisk to effectively specify multiple
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be specified with a wildcard asterisk to effectively specify multiple
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values.
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values.
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If a value begins with "v_", a variable name must follow which has
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If a value begins with "v\_", a variable name must follow which has
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been previously defined in the input script. It must be an
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been previously defined in the input script. It must be an
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:doc:`atom-style variable <variable>`. Atom-style variables can
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:doc:`atom-style variable <variable>`. Atom-style variables can
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reference thermodynamic keywords and various per-atom attributes, or
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reference thermodynamic keywords and various per-atom attributes, or
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@ -55,7 +55,7 @@ vector. Each listed input must be a global vector or column of a
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global array calculated by another :doc:`compute <compute>` or
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global array calculated by another :doc:`compute <compute>` or
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:doc:`fix <fix>`.
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:doc:`fix <fix>`.
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If an input value begins with "c_", a compute ID must follow which has
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If an input value begins with "c\_", a compute ID must follow which has
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been previously defined in the input script and which generates a
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been previously defined in the input script and which generates a
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global vector or array. See the individual :doc:`compute <compute>` doc
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global vector or array. See the individual :doc:`compute <compute>` doc
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page for details. If no bracketed integer is appended, the vector
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page for details. If no bracketed integer is appended, the vector
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@ -63,7 +63,7 @@ calculated by the compute is used. If a bracketed integer is
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appended, the Ith column of the array calculated by the compute is
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appended, the Ith column of the array calculated by the compute is
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used. Users can also write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
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used. Users can also write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
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If a value begins with "f_", a fix ID must follow which has been
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If a value begins with "f\_", a fix ID must follow which has been
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previously defined in the input script and which generates a global
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previously defined in the input script and which generates a global
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vector or array. See the individual :doc:`fix <fix>` doc page for
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vector or array. See the individual :doc:`fix <fix>` doc page for
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details. Note that some fixes only produce their values on certain
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details. Note that some fixes only produce their values on certain
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@ -73,7 +73,7 @@ appended, the vector calculated by the fix is used. If a bracketed
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integer is appended, the Ith column of the array calculated by the fix
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integer is appended, the Ith column of the array calculated by the fix
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is used. Users can also write code for their own fix style and :doc:`add them to LAMMPS <Modify>`.
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is used. Users can also write code for their own fix style and :doc:`add them to LAMMPS <Modify>`.
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If an input value begins with "v_", a variable name must follow which
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If an input value begins with "v\_", a variable name must follow which
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has been previously defined in the input script. Only vector-style
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has been previously defined in the input script. Only vector-style
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variables can be referenced. See the :doc:`variable <variable>` command
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variables can be referenced. See the :doc:`variable <variable>` command
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for details. Note that variables of style *vector* define a formula
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for details. Note that variables of style *vector* define a formula
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@ -193,7 +193,7 @@ atoms rendered in the image. They can be any atom attribute defined
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for the :doc:`dump custom <dump>` command, including *type* and
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for the :doc:`dump custom <dump>` command, including *type* and
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*element*\ . This includes per-atom quantities calculated by a
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*element*\ . This includes per-atom quantities calculated by a
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:doc:`compute <compute>`, :doc:`fix <fix>`, or :doc:`variable <variable>`,
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:doc:`compute <compute>`, :doc:`fix <fix>`, or :doc:`variable <variable>`,
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which are prefixed by "c_", "f_", or "v_" respectively. Note that the
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which are prefixed by "c\_", "f\_", or "v\_" respectively. Note that the
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*diameter* setting can be overridden with a numeric value applied to
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*diameter* setting can be overridden with a numeric value applied to
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all atoms by the optional *adiam* keyword.
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all atoms by the optional *adiam* keyword.
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@ -461,7 +461,7 @@ The *refresh* keyword only applies to the dump *custom*\ , *cfg*\ ,
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*image*\ , and *movie* styles. It allows an "incremental" dump file to
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*image*\ , and *movie* styles. It allows an "incremental" dump file to
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be written, by refreshing a compute that is used as a threshold for
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be written, by refreshing a compute that is used as a threshold for
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determining which atoms are included in a dump snapshot. The
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determining which atoms are included in a dump snapshot. The
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specified *c_ID* gives the ID of the compute. It is prefixed by "c_"
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specified *c_ID* gives the ID of the compute. It is prefixed by "c\_"
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to indicate a compute, which is the only current option. At some
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to indicate a compute, which is the only current option. At some
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point, other options may be added, e.g. fixes or variables.
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point, other options may be added, e.g. fixes or variables.
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@ -121,7 +121,7 @@ an input value from that compute.
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which can be provided by the :doc:`compute property/atom <compute_property_atom>` command via its xu,yu,zu
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which can be provided by the :doc:`compute property/atom <compute_property_atom>` command via its xu,yu,zu
|
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attributes.
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attributes.
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|
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If a value begins with "c_", a compute ID must follow which has been
|
If a value begins with "c\_", a compute ID must follow which has been
|
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previously defined in the input script. If no bracketed term is
|
previously defined in the input script. If no bracketed term is
|
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appended, the per-atom vector calculated by the compute is used. If a
|
appended, the per-atom vector calculated by the compute is used. If a
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bracketed term containing an index I is appended, the Ith column of
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bracketed term containing an index I is appended, the Ith column of
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@ -130,7 +130,7 @@ write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
|
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be specified with a wildcard asterisk to effectively specify multiple
|
be specified with a wildcard asterisk to effectively specify multiple
|
||||||
values.
|
values.
|
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|
|
||||||
If a value begins with "f_", a fix ID must follow which has been
|
If a value begins with "f\_", a fix ID must follow which has been
|
||||||
previously defined in the input script. If no bracketed term is
|
previously defined in the input script. If no bracketed term is
|
||||||
appended, the per-atom vector calculated by the fix is used. If a
|
appended, the per-atom vector calculated by the fix is used. If a
|
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bracketed term containing an index I is appended, the Ith column of
|
bracketed term containing an index I is appended, the Ith column of
|
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@ -141,7 +141,7 @@ write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`. See
|
|||||||
specified with a wildcard asterisk to effectively specify multiple
|
specified with a wildcard asterisk to effectively specify multiple
|
||||||
values.
|
values.
|
||||||
|
|
||||||
If a value begins with "v_", a variable name must follow which has
|
If a value begins with "v\_", a variable name must follow which has
|
||||||
been previously defined in the input script as an :doc:`atom-style variable <variable>` Variables of style *atom* can reference
|
been previously defined in the input script as an :doc:`atom-style variable <variable>` Variables of style *atom* can reference
|
||||||
thermodynamic keywords, or invoke other computes, fixes, or variables
|
thermodynamic keywords, or invoke other computes, fixes, or variables
|
||||||
when they are evaluated, so this is a very general means of generating
|
when they are evaluated, so this is a very general means of generating
|
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@ -265,7 +265,7 @@ of atoms to calculate their temperature. The compute allows the
|
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center-of-mass velocity of each chunk to be subtracted before
|
center-of-mass velocity of each chunk to be subtracted before
|
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calculating the temperature; this fix does not.
|
calculating the temperature; this fix does not.
|
||||||
|
|
||||||
If a value begins with "c_", a compute ID must follow which has been
|
If a value begins with "c\_", a compute ID must follow which has been
|
||||||
previously defined in the input script. If no bracketed integer is
|
previously defined in the input script. If no bracketed integer is
|
||||||
appended, the per-atom vector calculated by the compute is used. If a
|
appended, the per-atom vector calculated by the compute is used. If a
|
||||||
bracketed integer is appended, the Ith column of the per-atom array
|
bracketed integer is appended, the Ith column of the per-atom array
|
||||||
@ -274,7 +274,7 @@ their own compute styles and :doc:`add them to LAMMPS <Modify>`.
|
|||||||
See the discussion above for how I can be specified with a wildcard
|
See the discussion above for how I can be specified with a wildcard
|
||||||
asterisk to effectively specify multiple values.
|
asterisk to effectively specify multiple values.
|
||||||
|
|
||||||
If a value begins with "f_", a fix ID must follow which has been
|
If a value begins with "f\_", a fix ID must follow which has been
|
||||||
previously defined in the input script. If no bracketed integer is
|
previously defined in the input script. If no bracketed integer is
|
||||||
appended, the per-atom vector calculated by the fix is used. If a
|
appended, the per-atom vector calculated by the fix is used. If a
|
||||||
bracketed integer is appended, the Ith column of the per-atom array
|
bracketed integer is appended, the Ith column of the per-atom array
|
||||||
@ -285,7 +285,7 @@ own fix styles and :doc:`add them to LAMMPS <Modify>`. See the
|
|||||||
discussion above for how I can be specified with a wildcard asterisk
|
discussion above for how I can be specified with a wildcard asterisk
|
||||||
to effectively specify multiple values.
|
to effectively specify multiple values.
|
||||||
|
|
||||||
If a value begins with "v_", a variable name must follow which has
|
If a value begins with "v\_", a variable name must follow which has
|
||||||
been previously defined in the input script. Variables of style
|
been previously defined in the input script. Variables of style
|
||||||
*atom* can reference thermodynamic keywords and various per-atom
|
*atom* can reference thermodynamic keywords and various per-atom
|
||||||
attributes, or invoke other computes, fixes, or variables when they
|
attributes, or invoke other computes, fixes, or variables when they
|
||||||
|
|||||||
@ -169,7 +169,7 @@ default, then *Nfreq* >= (\ *Nrepeat*\ -1)\*\ *Nevery* is required.
|
|||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
If a value begins with "c_", a compute ID must follow which has been
|
If a value begins with "c\_", a compute ID must follow which has been
|
||||||
previously defined in the input script. If no bracketed term is
|
previously defined in the input script. If no bracketed term is
|
||||||
appended, the global scalar calculated by the compute is used. If a
|
appended, the global scalar calculated by the compute is used. If a
|
||||||
bracketed term is appended, the Ith element of the global vector
|
bracketed term is appended, the Ith element of the global vector
|
||||||
@ -185,7 +185,7 @@ or :doc:`fix temp/rescale <fix_temp_rescale>`. See the doc pages for
|
|||||||
these commands which give the IDs of these computes. Users can also
|
these commands which give the IDs of these computes. Users can also
|
||||||
write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
|
write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
|
||||||
|
|
||||||
If a value begins with "f_", a fix ID must follow which has been
|
If a value begins with "f\_", a fix ID must follow which has been
|
||||||
previously defined in the input script. If no bracketed term is
|
previously defined in the input script. If no bracketed term is
|
||||||
appended, the global scalar calculated by the fix is used. If a
|
appended, the global scalar calculated by the fix is used. If a
|
||||||
bracketed term is appended, the Ith element of the global vector
|
bracketed term is appended, the Ith element of the global vector
|
||||||
@ -197,7 +197,7 @@ Note that some fixes only produce their values on certain timesteps,
|
|||||||
which must be compatible with *Nevery*\ , else an error will result.
|
which must be compatible with *Nevery*\ , else an error will result.
|
||||||
Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
|
Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
|
||||||
|
|
||||||
If a value begins with "v_", a variable name must follow which has
|
If a value begins with "v\_", a variable name must follow which has
|
||||||
been previously defined in the input script. Only equal-style or
|
been previously defined in the input script. Only equal-style or
|
||||||
vector-style variables can be referenced; the latter requires a
|
vector-style variables can be referenced; the latter requires a
|
||||||
bracketed term to specify the Ith element of the vector calculated by
|
bracketed term to specify the Ith element of the vector calculated by
|
||||||
|
|||||||
@ -176,7 +176,7 @@ self-explanatory. Note that other atom attributes can be used as
|
|||||||
inputs to this fix by using the :doc:`compute property/atom <compute_property_atom>` command and then specifying
|
inputs to this fix by using the :doc:`compute property/atom <compute_property_atom>` command and then specifying
|
||||||
an input value from that compute.
|
an input value from that compute.
|
||||||
|
|
||||||
If a value begins with "c_", a compute ID must follow which has been
|
If a value begins with "c\_", a compute ID must follow which has been
|
||||||
previously defined in the input script. If *mode* = scalar, then if
|
previously defined in the input script. If *mode* = scalar, then if
|
||||||
no bracketed term is appended, the global scalar calculated by the
|
no bracketed term is appended, the global scalar calculated by the
|
||||||
compute is used. If a bracketed term is appended, the Ith element of
|
compute is used. If a bracketed term is appended, the Ith element of
|
||||||
@ -196,7 +196,7 @@ or :doc:`fix temp/rescale <fix_temp_rescale>`. See the doc pages for
|
|||||||
these commands which give the IDs of these computes. Users can also
|
these commands which give the IDs of these computes. Users can also
|
||||||
write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
|
write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
|
||||||
|
|
||||||
If a value begins with "f_", a fix ID must follow which has been
|
If a value begins with "f\_", a fix ID must follow which has been
|
||||||
previously defined in the input script. If *mode* = scalar, then if
|
previously defined in the input script. If *mode* = scalar, then if
|
||||||
no bracketed term is appended, the global scalar calculated by the fix
|
no bracketed term is appended, the global scalar calculated by the fix
|
||||||
is used. If a bracketed term is appended, the Ith element of the
|
is used. If a bracketed term is appended, the Ith element of the
|
||||||
@ -212,7 +212,7 @@ Note that some fixes only produce their values on certain timesteps,
|
|||||||
which must be compatible with *Nevery*\ , else an error will result.
|
which must be compatible with *Nevery*\ , else an error will result.
|
||||||
Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
|
Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
|
||||||
|
|
||||||
If a value begins with "v_", a variable name must follow which has
|
If a value begins with "v\_", a variable name must follow which has
|
||||||
been previously defined in the input script. If *mode* = scalar, then
|
been previously defined in the input script. If *mode* = scalar, then
|
||||||
only equal-style or vector-style variables can be used, which both
|
only equal-style or vector-style variables can be used, which both
|
||||||
produce global values. In this mode, a vector-style variable requires
|
produce global values. In this mode, a vector-style variable requires
|
||||||
|
|||||||
@ -155,7 +155,7 @@ averaging is done; values are simply generated on timesteps
|
|||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
If a value begins with "c_", a compute ID must follow which has been
|
If a value begins with "c\_", a compute ID must follow which has been
|
||||||
previously defined in the input script. If *mode* = scalar, then if
|
previously defined in the input script. If *mode* = scalar, then if
|
||||||
no bracketed term is appended, the global scalar calculated by the
|
no bracketed term is appended, the global scalar calculated by the
|
||||||
compute is used. If a bracketed term is appended, the Ith element of
|
compute is used. If a bracketed term is appended, the Ith element of
|
||||||
@ -173,7 +173,7 @@ not in your input script, but by :doc:`thermodynamic output <thermo_style>` or o
|
|||||||
the doc pages for these commands which give the IDs of these computes.
|
the doc pages for these commands which give the IDs of these computes.
|
||||||
Users can also write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
|
Users can also write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
|
||||||
|
|
||||||
If a value begins with "f_", a fix ID must follow which has been
|
If a value begins with "f\_", a fix ID must follow which has been
|
||||||
previously defined in the input script. If *mode* = scalar, then if
|
previously defined in the input script. If *mode* = scalar, then if
|
||||||
no bracketed term is appended, the global scalar calculated by the fix
|
no bracketed term is appended, the global scalar calculated by the fix
|
||||||
is used. If a bracketed term is appended, the Ith element of the
|
is used. If a bracketed term is appended, the Ith element of the
|
||||||
@ -188,7 +188,7 @@ Note that some fixes only produce their values on certain timesteps,
|
|||||||
which must be compatible with *Nevery*\ , else an error will result.
|
which must be compatible with *Nevery*\ , else an error will result.
|
||||||
Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
|
Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
|
||||||
|
|
||||||
If a value begins with "v_", a variable name must follow which has
|
If a value begins with "v\_", a variable name must follow which has
|
||||||
been previously defined in the input script. If *mode* = scalar, then
|
been previously defined in the input script. If *mode* = scalar, then
|
||||||
only equal-style or vector-style variables can be used, which both
|
only equal-style or vector-style variables can be used, which both
|
||||||
produce global values. In this mode, a vector-style variable requires
|
produce global values. In this mode, a vector-style variable requires
|
||||||
|
|||||||
@ -152,7 +152,7 @@ The process variable *pvar* can be specified as the output of a
|
|||||||
:doc:`variable <variable>`. In each case, the compute, fix, or variable
|
:doc:`variable <variable>`. In each case, the compute, fix, or variable
|
||||||
must produce a global quantity, not a per-atom or local quantity.
|
must produce a global quantity, not a per-atom or local quantity.
|
||||||
|
|
||||||
If *pvar* begins with "c_", a compute ID must follow which has been
|
If *pvar* begins with "c\_", a compute ID must follow which has been
|
||||||
previously defined in the input script and which generates a global
|
previously defined in the input script and which generates a global
|
||||||
scalar or vector. See the individual :doc:`compute <compute>` doc page
|
scalar or vector. See the individual :doc:`compute <compute>` doc page
|
||||||
for details. If no bracketed integer is appended, the scalar
|
for details. If no bracketed integer is appended, the scalar
|
||||||
@ -160,7 +160,7 @@ calculated by the compute is used. If a bracketed integer is
|
|||||||
appended, the Ith value of the vector calculated by the compute is
|
appended, the Ith value of the vector calculated by the compute is
|
||||||
used. Users can also write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
|
used. Users can also write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
|
||||||
|
|
||||||
If *pvar* begins with "f_", a fix ID must follow which has been
|
If *pvar* begins with "f\_", a fix ID must follow which has been
|
||||||
previously defined in the input script and which generates a global
|
previously defined in the input script and which generates a global
|
||||||
scalar or vector. See the individual :doc:`fix <fix>` doc page for
|
scalar or vector. See the individual :doc:`fix <fix>` doc page for
|
||||||
details. Note that some fixes only produce their values on certain
|
details. Note that some fixes only produce their values on certain
|
||||||
@ -170,7 +170,7 @@ is appended, the scalar calculated by the fix is used. If a bracketed
|
|||||||
integer is appended, the Ith value of the vector calculated by the fix
|
integer is appended, the Ith value of the vector calculated by the fix
|
||||||
is used. Users can also write code for their own fix style and :doc:`add them to LAMMPS <Modify>`.
|
is used. Users can also write code for their own fix style and :doc:`add them to LAMMPS <Modify>`.
|
||||||
|
|
||||||
If *pvar* begins with "v_", a variable name must follow which has been
|
If *pvar* begins with "v\_", a variable name must follow which has been
|
||||||
previously defined in the input script. Only equal-style variables
|
previously defined in the input script. Only equal-style variables
|
||||||
can be referenced. See the :doc:`variable <variable>` command for
|
can be referenced. See the :doc:`variable <variable>` command for
|
||||||
details. Note that variables of style *equal* define a formula which
|
details. Note that variables of style *equal* define a formula which
|
||||||
@ -183,7 +183,7 @@ The target value *setpoint* for the process variable must be a numeric
|
|||||||
value, in whatever units *pvar* is defined for.
|
value, in whatever units *pvar* is defined for.
|
||||||
|
|
||||||
The control variable *cvar* must be the name of an :doc:`internal-style variable <variable>` previously defined in the input script. Note
|
The control variable *cvar* must be the name of an :doc:`internal-style variable <variable>` previously defined in the input script. Note
|
||||||
that it is not specified with a "v_" prefix, just the name of the
|
that it is not specified with a "v\_" prefix, just the name of the
|
||||||
variable. It must be an internal-style variable, because this fix
|
variable. It must be an internal-style variable, because this fix
|
||||||
updates its value directly. Note that other commands can use an
|
updates its value directly. Note that other commands can use an
|
||||||
equal-style versus internal-style variable interchangeably.
|
equal-style versus internal-style variable interchangeably.
|
||||||
|
|||||||
@ -189,7 +189,7 @@ Note that the species tags that are defined in the reaction equations
|
|||||||
are used by the :doc:`fix eos/table/rx <fix_eos_table_rx>` command to
|
are used by the :doc:`fix eos/table/rx <fix_eos_table_rx>` command to
|
||||||
define the thermodynamic properties of each species. Furthermore, the
|
define the thermodynamic properties of each species. Furthermore, the
|
||||||
number of species molecules (i.e., concentration) can be specified
|
number of species molecules (i.e., concentration) can be specified
|
||||||
either with the :doc:`set <set>` command using the "d_" prefix or by
|
either with the :doc:`set <set>` command using the "d\_" prefix or by
|
||||||
reading directly the concentrations from a data file. For the latter
|
reading directly the concentrations from a data file. For the latter
|
||||||
case, the :doc:`read_data <read_data>` command with the fix keyword
|
case, the :doc:`read_data <read_data>` command with the fix keyword
|
||||||
should be specified, where the fix-ID will be the "fix rx`ID with a <SPECIES">`_ suffix, e.g.
|
should be specified, where the fix-ID will be the "fix rx`ID with a <SPECIES">`_ suffix, e.g.
|
||||||
|
|||||||
@ -86,7 +86,7 @@ sufficient size.
|
|||||||
|
|
||||||
----------
|
----------
|
||||||
|
|
||||||
If a value begins with "c_", a compute ID must follow which has been
|
If a value begins with "c\_", a compute ID must follow which has been
|
||||||
previously defined in the input script. If no bracketed term is
|
previously defined in the input script. If no bracketed term is
|
||||||
appended, the global scalar calculated by the compute is used. If a
|
appended, the global scalar calculated by the compute is used. If a
|
||||||
bracketed term is appended, the Ith element of the global vector
|
bracketed term is appended, the Ith element of the global vector
|
||||||
@ -100,7 +100,7 @@ or :doc:`fix temp/rescale <fix_temp_rescale>`. See the doc pages for
|
|||||||
these commands which give the IDs of these computes. Users can also
|
these commands which give the IDs of these computes. Users can also
|
||||||
write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
|
write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
|
||||||
|
|
||||||
If a value begins with "f_", a fix ID must follow which has been
|
If a value begins with "f\_", a fix ID must follow which has been
|
||||||
previously defined in the input script. If no bracketed term is
|
previously defined in the input script. If no bracketed term is
|
||||||
appended, the global scalar calculated by the fix is used. If a
|
appended, the global scalar calculated by the fix is used. If a
|
||||||
bracketed term is appended, the Ith element of the global vector
|
bracketed term is appended, the Ith element of the global vector
|
||||||
@ -110,7 +110,7 @@ Note that some fixes only produce their values on certain timesteps,
|
|||||||
which must be compatible with *Nevery*\ , else an error will result.
|
which must be compatible with *Nevery*\ , else an error will result.
|
||||||
Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
|
Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
|
||||||
|
|
||||||
If a value begins with "v_", a variable name must follow which has
|
If a value begins with "v\_", a variable name must follow which has
|
||||||
been previously defined in the input script. An equal-style or
|
been previously defined in the input script. An equal-style or
|
||||||
vector-style variable can be referenced; the latter requires a
|
vector-style variable can be referenced; the latter requires a
|
||||||
bracketed term to specify the Ith element of the vector calculated by
|
bracketed term to specify the Ith element of the vector calculated by
|
||||||
|
|||||||
@ -141,7 +141,7 @@ interactions are computed by another hybrid pair potential), then you
|
|||||||
still need to insure the epsilon a,b,c coefficients are assigned to
|
still need to insure the epsilon a,b,c coefficients are assigned to
|
||||||
that type in a "pair_coeff I J" command.
|
that type in a "pair_coeff I J" command.
|
||||||
|
|
||||||
For large uniform molecules it has been shown that the epsilon_\*_\*
|
For large uniform molecules it has been shown that the :math:`\epsilon_{*,*}`
|
||||||
energy parameters are approximately representable in terms of local
|
energy parameters are approximately representable in terms of local
|
||||||
contact curvatures :ref:`(Everaers) <Everaers3>`:
|
contact curvatures :ref:`(Everaers) <Everaers3>`:
|
||||||
|
|
||||||
|
|||||||
@ -1092,8 +1092,8 @@ column of an per-atom array. See the doc pages for individual fixes
|
|||||||
to see what kind of values they produce.
|
to see what kind of values they produce.
|
||||||
|
|
||||||
The different kinds of fix references are exactly the same as the
|
The different kinds of fix references are exactly the same as the
|
||||||
compute references listed in the above table, where "c_" is replaced
|
compute references listed in the above table, where "c\_" is replaced
|
||||||
by "f_". Again, there is typically no ambiguity (see exception below)
|
by "f\_". Again, there is typically no ambiguity (see exception below)
|
||||||
as to what a reference means, since fixes only produce either global
|
as to what a reference means, since fixes only produce either global
|
||||||
or per-atom quantities, never both.
|
or per-atom quantities, never both.
|
||||||
|
|
||||||
@ -1199,7 +1199,7 @@ formula immediately without using the variable command to define a
|
|||||||
named variable.
|
named variable.
|
||||||
|
|
||||||
More generally, there is a difference between referencing a variable
|
More generally, there is a difference between referencing a variable
|
||||||
with a leading $ sign (e.g. $x or ${abc}) versus with a leading "v_"
|
with a leading $ sign (e.g. $x or ${abc}) versus with a leading "v\_"
|
||||||
(e.g. v_x or v_abc). The former can be used in any input script
|
(e.g. v_x or v_abc). The former can be used in any input script
|
||||||
command, including a variable command. The input script parser
|
command, including a variable command. The input script parser
|
||||||
evaluates the reference variable immediately and substitutes its value
|
evaluates the reference variable immediately and substitutes its value
|
||||||
@ -1208,7 +1208,7 @@ into the command. As explained on the :doc:`Commands parse <Commands_parse>` do
|
|||||||
this $((xlo+xhi)/2+sqrt(v_area)) in an input script command evaluates
|
this $((xlo+xhi)/2+sqrt(v_area)) in an input script command evaluates
|
||||||
the string between the parenthesis as an equal-style variable formula.
|
the string between the parenthesis as an equal-style variable formula.
|
||||||
|
|
||||||
Referencing a variable with a leading "v_" is an optional or required
|
Referencing a variable with a leading "v\_" is an optional or required
|
||||||
kind of argument for some commands (e.g. the :doc:`fix ave/chunk <fix_ave_chunk>` or :doc:`dump custom <dump>` or
|
kind of argument for some commands (e.g. the :doc:`fix ave/chunk <fix_ave_chunk>` or :doc:`dump custom <dump>` or
|
||||||
:doc:`thermo_style <thermo_style>` commands) if you wish it to evaluate
|
:doc:`thermo_style <thermo_style>` commands) if you wish it to evaluate
|
||||||
a variable periodically during a run. It can also be used in a
|
a variable periodically during a run. It can also be used in a
|
||||||
|
|||||||
Reference in New Issue
Block a user