spelling and improved consistency with other doc pages
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@ -702,7 +702,7 @@ The *skip* keyword can be used with all dump styles. It allows a dump
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snapshot to be skipped (not written to the dump file), if a condition
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is met. The condition is computed by an :doc:`equal-style variable
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<variable>`, which should be specified as v_name, where name is the
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variable name. If the variable evaulation returns a non-zero value,
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variable name. If the variable evaluation returns a non-zero value,
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then the dump snapshot is skipped. If it returns zero, the dump
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proceeds as usual. Note that :doc:`equal-style variable <variable>`
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can contain Boolean operators which effectively evaluate as a true
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@ -718,12 +718,12 @@ value.
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The *sort* keyword determines whether lines of per-atom output in a
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snapshot are sorted or not. A sort value of *off* means they will
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typically be written in indeterminate order, either in serial or
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parallel. This is the case even in serial if the :doc:`atom_modify
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sort <atom_modify>` option is turned on, which it is by default, to
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improve performance. A sort value of *id* means sort the output by
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atom ID. A sort value of N or -N means sort the output by the value
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in the Nth column of per-atom info in either ascending or descending
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order.
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parallel. This is the case even in serial if the :doc:`atom_modify sort
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<atom_modify>` option is turned on, which it is by default, to improve
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performance. A sort value of *id* means sort the output by atom ID. A
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sort value of :math:`N` or :math:`-N` means sort the output by the value
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in the :math:`N`\ th column of per-atom info in either ascending or
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descending order.
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The dump *local* style cannot be sorted by atom ID, since there are
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typically multiple lines of output per atom. Some dump styles, such
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@ -766,7 +766,7 @@ attributes that can be tested for are the same as those that can be
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specified in the :doc:`dump custom <dump>` command, with the exception
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of the *element* attribute, since it is not a numeric value. Note
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that a different attributes can be used than those output by the
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:doc:`dump custom <dump>` command. E.g. you can output the
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:doc:`dump custom <dump>` command. For example, you can output the
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coordinates and stress of atoms whose energy is above some threshold.
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If an atom-style variable is used as the attribute, then it can
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@ -8,12 +8,12 @@ Syntax
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.. parsed-literal::
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fix ID group-ID pair N pairstyle name flag ...
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fix ID group-ID pair N pstyle name flag ...
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* ID, group-ID are documented in :doc:`fix <fix>` command
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* pair = style name of this fix command
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* N = invoke this fix once every N timesteps
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* pairstyle = name of pair style to extract info from (e.g. eam)
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* pstyle = name of pair style to extract info from (e.g. eam)
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* one or more name/flag pairs can be listed
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* name = name of quantity the pair style allows extraction of
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* flag = 1 if pair style needs to be triggered to produce data for name, 0 if not
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@ -46,7 +46,7 @@ These are example use cases:
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The *N* argument determines how often the fix is invoked.
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The *pairstyle* argument is the name of the pair style. It can be a
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The *pstyle* argument is the name of the pair style. It can be a
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sub-style used in a :doc:`pair_style hybrid <pair_hybrid>` command.
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One or more *name/flag* pairs of arguments follow. Each *name* is a
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@ -55,11 +55,11 @@ request. See the doc pages for individual :doc:`pair_styles
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<pair_style>` to see what fix pair requests (if any) they support.
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The *flag* setting determines whether this fix will also trigger the
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pair style to compute the named quantity so it can be extracted. If
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the quantity is always computed by the pair style, no trigger is
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needed; specify *flag* = 0. If the quantity is not always computed
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(e.g. it is expensive to calculate), then specify *flag* = 1. This
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will trigger the quantity to be calculated only on timesteps it is
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pair style to compute the named quantity so it can be extracted. If the
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quantity is always computed by the pair style, no trigger is needed;
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specify *flag* = 0. If the quantity is not always computed
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(e.g. because it is expensive to calculate), then specify *flag* = 1.
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This will trigger the quantity to be calculated only on timesteps it is
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needed. Again, see the doc pages for individual :doc:`pair_styles
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<pair_style>` to determine which fix pair requests (if any) need to be
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triggered with a *flag* = 1 setting.
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@ -71,12 +71,16 @@ atom, then this fix stores it as a per-atom vector. Otherwise a
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per-atom array is created, with its data in the order of the *name*
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arguments.
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For example, :doc:`pair_style amoeba <pair_amoeba>` allows extraction
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of two named quantities: "uind" and "uinp", both of which are
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3-vectors for each atom, i.e. dipole moments. If this fix specifies
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"uind" and "uinp" (in that order), then a 6-column per-atom array will
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be created. Columns 1-3 will store the "uind" values; columns 4-6
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will store the "uinp" values.
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For example, :doc:`pair_style amoeba <pair_amoeba>` allows extraction of
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two named quantities: "uind" and "uinp", both of which are 3-vectors for
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each atom, i.e. dipole moments. In the example below a 6-column per-atom
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array will be created. Columns 1-3 will store the "uind" values;
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columns 4-6 will store the "uinp" values.
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.. code-block:: LAMMPS
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pair_style amoeba
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fix ex all pair amoeba 10 uind 0 uinp 0
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Restart, fix_modify, output, run start/stop, minimize info
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"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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@ -158,15 +158,15 @@ settings.
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.. versionadded:: TBD
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The *amoeba* and *hippo* pair styles support extraction of two
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per-atom quantities by the :doc:`fix pair <fix_pair>` command. This
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allows the quantities to be output to files by the :doc:`dump <dump>`
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or otherwise processed by other LAMMPS commamds.
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The *amoeba* and *hippo* pair styles support extraction of two per-atom
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quantities by the :doc:`fix pair <fix_pair>` command. This allows the
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quantities to be output to files by the :doc:`dump <dump>` or otherwise
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processed by other LAMMPS commands.
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The names of the two quantites are "uind" and "uinp" for the induced
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dipole moments for each atom. Neither quantity needs to be triggered
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by the :doc:`fix pair <fix_pair>` command in order for these pair
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styles to calculate it.
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The names of the two quantities are "uind" and "uinp" for the induced
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dipole moments for each atom. Neither quantity needs to be triggered by
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the :doc:`fix pair <fix_pair>` command in order for these pair styles to
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calculate it.
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----------
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@ -447,15 +447,14 @@ identical to the FS EAM files (see above).
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.. versionadded:: TBD
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The *eam*, *eam/alloy*, *eam/fs*, and *eam/he* pair styles support
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extraction of two per-atom quantities by the :doc:`fix pair
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<fix_pair>` command. This allows the quantities to be output to files
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by the :doc:`dump <dump>` or otherwise processed by other LAMMPS
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commamds.
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extraction of two per-atom quantities by the :doc:`fix pair <fix_pair>`
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command. This allows the quantities to be output to files by the
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:doc:`dump <dump>` or otherwise processed by other LAMMPS commands.
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The names of the two quantites are "rho" and "fp" for the density and
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The names of the two quantities are "rho" and "fp" for the density and
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derivative of the embedding energy for each atom. Neither quantity
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needs to be triggered by the :doc:`fix pair <fix_pair>` command in
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order for these pair styles to calculate it.
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needs to be triggered by the :doc:`fix pair <fix_pair>` command in order
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for these pair styles to calculate it.
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----------
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@ -3581,7 +3581,9 @@ UEF
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ufm
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Uhlenbeck
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Ui
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uind
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uInfParallel
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uinp
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uk
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ul
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ulb
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