loads of spelling fixes

This commit is contained in:
Axel Kohlmeyer
2023-12-01 15:54:54 -05:00
parent ef400cc13f
commit acdb0481f0
12 changed files with 51 additions and 35 deletions

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@ -10,7 +10,7 @@ A 2d simulation box must be periodic in z as set by the :doc:`boundary
If using the :doc:`create_box <create_box>` command, you must define a If using the :doc:`create_box <create_box>` command, you must define a
simulation box which straddles z = 0.0 in the z dimension since all simulation box which straddles z = 0.0 in the z dimension since all
the atoms will have a z coordinate of zero. Typicaily the width of the atoms will have a z coordinate of zero. Typically the width of
box in the z dimension should be narrow, e.g. -0.5 to 0.5, but that is box in the z dimension should be narrow, e.g. -0.5 to 0.5, but that is
not required. Example are: not required. Example are:

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@ -122,7 +122,7 @@ General triclinic simulation boxes in LAMMPS
LAMMPS allows specification of general triclinic simulation boxes with LAMMPS allows specification of general triclinic simulation boxes with
their atoms as a convenience for users who may be converting data from their atoms as a convenience for users who may be converting data from
solid-state crystallograhic representations or from DFT codes for solid-state crystallographic representations or from DFT codes for
input to LAMMPS. Likewise it allows output of dump files, data files, input to LAMMPS. Likewise it allows output of dump files, data files,
and thermodynamic data (e.g. pressure tensor) in a general triclinic and thermodynamic data (e.g. pressure tensor) in a general triclinic
format. format.
@ -160,7 +160,7 @@ This means 4 things which are important to understand:
* If commands such as :doc:`write_data <write_data>` or :doc:`dump * If commands such as :doc:`write_data <write_data>` or :doc:`dump
custom <dump>` are used to output general triclinic information, it custom <dump>` are used to output general triclinic information, it
is effectively the inverse of the operation described in the is effectively the inverse of the operation described in the
preceeding bullet. preceding bullet.
* Other LAMMPS commands such as :doc:`region <region>` or * Other LAMMPS commands such as :doc:`region <region>` or
:doc:`velocity <velocity>` or :doc:`set <set>`, operate on a :doc:`velocity <velocity>` or :doc:`set <set>`, operate on a
restricted triclinic system even if a general triclinic system was restricted triclinic system even if a general triclinic system was
@ -174,13 +174,13 @@ This is the list of commands which have general triclinic options:
* :doc:`read_data <read_data>` - read a data file for a general triclinic system * :doc:`read_data <read_data>` - read a data file for a general triclinic system
* :doc:`write_data <write_data>` - write a data file for a general triclinic system * :doc:`write_data <write_data>` - write a data file for a general triclinic system
* :doc:`dump atom, dump custom <dump>` - output dump snapshots in general triclinic format * :doc:`dump atom, dump custom <dump>` - output dump snapshots in general triclinic format
* :doc:`dump_modify <dump_modify>` - toggle a dump file between restrictied and general triclinic format * :doc:`dump_modify <dump_modify>` - toggle a dump file between restricted and general triclinic format
* :doc:`thermo_style <thermo_style>` - output the pressure tensor in * :doc:`thermo_style <thermo_style>` - output the pressure tensor in
general triclinic format general triclinic format
* :doc:`thermo_modify <thermo_modify>` - toggle thermo-style output * :doc:`thermo_modify <thermo_modify>` - toggle thermo-style output
between restricted and general triclinic format between restricted and general triclinic format
* :doc:`read_restart <read_restart>` - read a restart file for a general tricliinc system * :doc:`read_restart <read_restart>` - read a restart file for a general triclinic system
* :doc:`write_restart <read_restart>` - write a restart file for a general tricliinc system * :doc:`write_restart <read_restart>` - write a restart file for a general triclinic system
---------- ----------
@ -216,9 +216,8 @@ For consistency, the same rotation applied to the triclinic box edge
vectors can also be applied to atom positions, velocities, and other vectors can also be applied to atom positions, velocities, and other
vector quantities. This can be conveniently achieved by first vector quantities. This can be conveniently achieved by first
converting to fractional coordinates in the general triclinic converting to fractional coordinates in the general triclinic
coordinates and then converting to coordinates in the resetricted coordinates and then converting to coordinates in the restricted
triclinic basis. The transformation is given by the following triclinic basis. The transformation is given by the following equation:
equation:
.. math:: .. math::
@ -279,10 +278,10 @@ Output of restricted and general triclinic boxes in a dump file
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
As discussed on the :doc:`dump <dump>` command doc page, when the BOX As discussed on the :doc:`dump <dump>` command doc page, when the BOX
BOUNDS for a snapshot is written to a dump file for a resticted BOUNDS for a snapshot is written to a dump file for a restricted
triclinic box, an orthogonal bounding box which encloses the triclinic triclinic box, an orthogonal bounding box which encloses the triclinic
simulation box is output, along with the 3 tilt factors (xy, xz, yz) simulation box is output, along with the 3 tilt factors (xy, xz, yz) of
of the restricted triclinic box, formatted as follows: the restricted triclinic box, formatted as follows:
.. parsed-literal:: .. parsed-literal::

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@ -88,7 +88,7 @@ box.
The boundary <boundary> command settings explained above for the 6 The boundary <boundary> command settings explained above for the 6
faces of an orthogonal box also apply in similar manner to the 6 faces faces of an orthogonal box also apply in similar manner to the 6 faces
of a restricted triclinix box (and thus to the corresponding 6 faces of a restricted triclinic box (and thus to the corresponding 6 faces
of a general triclinic box), with the following context. of a general triclinic box), with the following context.
if the second dimension of a tilt factor (e.g. y for xy) is periodic, if the second dimension of a tilt factor (e.g. y for xy) is periodic,

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@ -98,7 +98,7 @@ Before using this command, a lattice must typically also be defined
using the :doc:`lattice <lattice>` command, unless you specify the using the :doc:`lattice <lattice>` command, unless you specify the
*single* or *mesh* style with units = box or the *random* style. To *single* or *mesh* style with units = box or the *random* style. To
create atoms on a lattice for general triclinic boxes, see the create atoms on a lattice for general triclinic boxes, see the
disucssion below. discussion below.
For the remainder of this doc page, a created atom or molecule is For the remainder of this doc page, a created atom or molecule is
referred to as a "particle". referred to as a "particle".
@ -150,7 +150,7 @@ you want.
---------- ----------
If the simulation box is formulated as a general triclinic box defined If the simulation box is formulated as a general triclinic box defined
by arbitary edge vectors **A**, **B**, **C**, then the *box* and by arbitrary edge vectors **A**, **B**, **C**, then the *box* and
*region* styles will create atoms on a lattice commensurate with those *region* styles will create atoms on a lattice commensurate with those
edge vectors. See the :doc:`Howto_triclinic <Howto_triclinic>` doc edge vectors. See the :doc:`Howto_triclinic <Howto_triclinic>` doc
page for a detailed explanation of orthogonal, restricted triclinic, page for a detailed explanation of orthogonal, restricted triclinic,
@ -167,7 +167,7 @@ a simulation box which replicates that unit cell along each of the
LAMMPS allows specification of general triclinic simulation boxes LAMMPS allows specification of general triclinic simulation boxes
as a convenience for users who may be converting data from as a convenience for users who may be converting data from
solid-state crystallograhic representations or from DFT codes for solid-state crystallographic representations or from DFT codes for
input to LAMMPS. However, as explained on the input to LAMMPS. However, as explained on the
:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally, :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
LAMMPS only uses restricted triclinic simulation boxes. This means LAMMPS only uses restricted triclinic simulation boxes. This means
@ -528,7 +528,7 @@ the distance units are in lattice spacings. These are affected settings:
* for *single* style: coordinates of the particle created * for *single* style: coordinates of the particle created
* for *random* style: overlap distance *Doverlap* by the *overlap* keyword * for *random* style: overlap distance *Doverlap* by the *overlap* keyword
* for *mesh* style: *bisect* threshold valeu for *meshmode* = *bisect* * for *mesh* style: *bisect* threshold value for *meshmode* = *bisect*
* for *mesh* style: *radthresh* value for *meshmode* = *bisect* * for *mesh* style: *radthresh* value for *meshmode* = *bisect*
* for *mesh* style: *density* value for *meshmode* = *qrand* * for *mesh* style: *density* value for *meshmode* = *qrand*

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@ -55,7 +55,7 @@ Description
""""""""""" """""""""""
This command creates a simulation box. It also partitions the box into This command creates a simulation box. It also partitions the box into
a regular 3d grid of smaller sub-boxes, one per procssor (MPI task). a regular 3d grid of smaller sub-boxes, one per processor (MPI task).
The geometry of the partitioning is based on the size and shape of the The geometry of the partitioning is based on the size and shape of the
simulation box, the number of processors being used and the settings simulation box, the number of processors being used and the settings
of the :doc:`processors <processors>` command. The partitioning can of the :doc:`processors <processors>` command. The partitioning can
@ -175,7 +175,7 @@ pair of the **A**, **B**, **C** vectors.
To create a general triclinic boxes, the region is specified as NULL To create a general triclinic boxes, the region is specified as NULL
and the next 6 parameters (alo,ahi,blo,bhi,clo,chi) define the three and the next 6 parameters (alo,ahi,blo,bhi,clo,chi) define the three
edge vectors **A**, **B**, **C** using additional information edge vectors **A**, **B**, **C** using additional information
previously defind by the :doc:`lattice <lattice>` command. previously defined by the :doc:`lattice <lattice>` command.
The lattice must be of style *custom* and use its *triclinic/general* The lattice must be of style *custom* and use its *triclinic/general*
option. This insures the lattice satisfies the restrictions listed option. This insures the lattice satisfies the restrictions listed
@ -198,7 +198,7 @@ to do this is to specify clo = -0.5 and chi = 0.5 and use the
LAMMPS allows specification of general triclinic simulation boxes LAMMPS allows specification of general triclinic simulation boxes
as a convenience for users who may be converting data from as a convenience for users who may be converting data from
solid-state crystallograhic representations or from DFT codes for solid-state crystallographic representations or from DFT codes for
input to LAMMPS. However, as explained on the input to LAMMPS. However, as explained on the
:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally, :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
LAMMPS only uses restricted triclinic simulation boxes. This means LAMMPS only uses restricted triclinic simulation boxes. This means

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@ -672,7 +672,7 @@ triclinic box, which means that 3 arbitrary box edge vectors **A**,
triclinic boxes. triclinic boxes.
This option is provided as a convenience for users who may be This option is provided as a convenience for users who may be
converting data from solid-state crystallograhic representations or converting data from solid-state crystallographic representations or
from DFT codes for input to LAMMPS. However, as explained on the from DFT codes for input to LAMMPS. However, as explained on the
:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally, LAMMPS :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally, LAMMPS
only uses restricted triclinic simulation boxes. This means the box only uses restricted triclinic simulation boxes. This means the box
@ -712,12 +712,12 @@ output for unscaled atom coords, via the :doc:`dump_modify scaled no
<dump_modify>` setting. For style *custom*, this alters output for <dump_modify>` setting. For style *custom*, this alters output for
either unscaled or unwrapped output of atom coords, via the *x,y,z* or either unscaled or unwrapped output of atom coords, via the *x,y,z* or
*xu,yu,zu* attributes. For output of scaled atom coords by both *xu,yu,zu* attributes. For output of scaled atom coords by both
styles, there is no difference bewteen restricted and general styles, there is no difference between restricted and general
triclinic values. triclinic values.
Third, the output for any attribute of the *custom* style which Third, the output for any attribute of the *custom* style which
represents a per-atom vector quantity will be converted (rotated) to represents a per-atom vector quantity will be converted (rotated) to
be oriented consistent with the general tricinic box and its be oriented consistent with the general triclinic box and its
orientation relative to the standard xyz coordinate axes. orientation relative to the standard xyz coordinate axes.
This applies to the following *custom* style attributes: This applies to the following *custom* style attributes:

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@ -818,7 +818,7 @@ threshold criterion is met. Otherwise it is not met.
For style *custom*, the *triclinic/general* keyword alters dump For style *custom*, the *triclinic/general* keyword alters dump
output for general triclinic simulation boxes and their atoms. See output for general triclinic simulation boxes and their atoms. See
the :doc:`dump <dump>` command for details of how this changes the the :doc:`dump <dump>` command for details of how this changes the
format of dump file snapstots. The thresh keyword may access format of dump file snapshots. The thresh keyword may access
per-atom attributes either directly or indirectly through a compute per-atom attributes either directly or indirectly through a compute
or variable. If the attribute is an atom coordinate or a per-atom or variable. If the attribute is an atom coordinate or a per-atom
vector (such as velocity, force, or dipole moment), its value will vector (such as velocity, force, or dipole moment), its value will

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@ -200,7 +200,7 @@ the Z direction.
The *triclinic/general* option specifies that the defined lattice is The *triclinic/general* option specifies that the defined lattice is
for use with a general triclinic simulation box, as opposed to an for use with a general triclinic simulation box, as opposed to an
orthogonal or restricted triclinic box. The :doc:`Howto triclinic orthogonal or restricted triclinic box. The :doc:`Howto triclinic
<Howto_triclinic>` doc page explains all 3 kinds of simluation boxes <Howto_triclinic>` doc page explains all 3 kinds of simulation boxes
LAMMPS supports. LAMMPS supports.
If this option is specified, a *custom* lattice style must be used. If this option is specified, a *custom* lattice style must be used.
@ -232,7 +232,7 @@ atoms. To do this, it also requires a lattice with the
LAMMPS allows specification of general triclinic lattices and LAMMPS allows specification of general triclinic lattices and
simulation boxes as a convenience for users who may be converting simulation boxes as a convenience for users who may be converting
data from solid-state crystallograhic representations or from DFT data from solid-state crystallographic representations or from DFT
codes for input to LAMMPS. However, as explained on the codes for input to LAMMPS. However, as explained on the
:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally, :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
LAMMPS only uses restricted triclinic simulation boxes. This means LAMMPS only uses restricted triclinic simulation boxes. This means
@ -277,7 +277,7 @@ difference in the min/max of the y and z coordinates.
defined by *a1*, *a2*, *a3* edge vectors is first converted to a defined by *a1*, *a2*, *a3* edge vectors is first converted to a
restricted triclinic orientation, which is a rotation operation. restricted triclinic orientation, which is a rotation operation.
The min/max extent of the 8 corner points is then determined, as The min/max extent of the 8 corner points is then determined, as
described in the preceeding paragraph, to set the lattice described in the preceding paragraph, to set the lattice
spacings. As explained for the *triclinic/general* option above, spacings. As explained for the *triclinic/general* option above,
this is because any use of the lattice spacings by other commands this is because any use of the lattice spacings by other commands
will be for a restricted triclinic simulation box, not a general will be for a restricted triclinic simulation box, not a general

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@ -471,7 +471,7 @@ For 2d simulations, *cvec* = (0,0,1) is required, and the 3rd value of
LAMMPS allows specification of general triclinic simulation boxes LAMMPS allows specification of general triclinic simulation boxes
as a convenience for users who may be converting data from as a convenience for users who may be converting data from
solid-state crystallograhic representations or from DFT codes for solid-state crystallographic representations or from DFT codes for
input to LAMMPS. However, as explained on the input to LAMMPS. However, as explained on the
:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally, :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
LAMMPS only uses restricted triclinic simulation boxes. This means LAMMPS only uses restricted triclinic simulation boxes. This means
@ -491,8 +491,8 @@ orthogonal, restricted triclinic, and general triclinic.
If the system is periodic (in a dimension), then atom coordinates can If the system is periodic (in a dimension), then atom coordinates can
be outside the bounds (in that dimension); they will be remapped (in a be outside the bounds (in that dimension); they will be remapped (in a
periodic sense) back inside the box. For triclinic boxes, periodicity periodic sense) back inside the box. For triclinic boxes, periodicity
in x,y,z refers to the faces of the parallelepided defined by the in x,y,z refers to the faces of the parallelepiped defined by the
**A**,**B**,**C** edge vectors of the simuation box. See the **A**,**B**,**C** edge vectors of the simulation box. See the
:doc:`boundary <boundary>` command doc page for a fuller discussion. :doc:`boundary <boundary>` command doc page for a fuller discussion.
Note that if the *add* option is being used to add atoms to a Note that if the *add* option is being used to add atoms to a

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@ -328,7 +328,7 @@ pressure <compute_pressure>` command doc page for details of how it is
calculated. calculated.
If the :doc:`thermo_modify triclinic/general <thermo_modify>` option If the :doc:`thermo_modify triclinic/general <thermo_modify>` option
is set and the simulation box was created as a geenral triclinic box, is set and the simulation box was created as a general triclinic box,
then the components will be output as values consistent with the then the components will be output as values consistent with the
orientation of the general triclinic box relative to the standard xyz orientation of the general triclinic box relative to the standard xyz
coordinate axes. If this keyword is not used, the values will be coordinate axes. If this keyword is not used, the values will be

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@ -127,16 +127,16 @@ given type-kind) to be written to the data file.
Use of the *triclinic/general* keyword will output a data file which Use of the *triclinic/general* keyword will output a data file which
specifies a general triclinic simulation box as well as per-atom specifies a general triclinic simulation box as well as per-atom
quantities consistent with the general triclinic box. The latter quantities consistent with the general triclinic box. The latter means
means that per-atom vectors, such as velocities and dipole moments that per-atom vectors, such as velocities and dipole moments will be
will be oriented conistent with the 3d rotation implied by the general oriented consistent with the 3d rotation implied by the general
triclinic box (relative to the associated restricted triclinic box). triclinic box (relative to the associated restricted triclinic box).
This option can only be requested if the simulation box was initially This option can only be requested if the simulation box was initially
defined to be general triclinic. If if was and the defined to be general triclinic. If if was and the
*triclinic/general* keyword is not used, then the data file will *triclinic/general* keyword is not used, then the data file will
specify a restricted triclinic box, since that is the internal format specify a restricted triclinic box, since that is the internal format
LAMMPS uses for both general and restricited triclinic simulations. LAMMPS uses for both general and restricted triclinic simulations.
See the :doc:`Howto triclinic <Howto_triclinic>` doc page for more See the :doc:`Howto triclinic <Howto_triclinic>` doc page for more
explanation of how general triclinic simulation boxes are supported by explanation of how general triclinic simulation boxes are supported by
LAMMPS. And see the :doc:`read_data <read_data>` doc page for details LAMMPS. And see the :doc:`read_data <read_data>` doc page for details

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@ -50,6 +50,7 @@ agilio
Agilio Agilio
agni agni
Agnolin Agnolin
ahi
Ahrens Ahrens
Ai Ai
Aidan Aidan
@ -85,6 +86,7 @@ allocator
allocators allocators
allosws allosws
AlO AlO
alo
Alonso Alonso
Alperen Alperen
alphak alphak
@ -184,6 +186,7 @@ automagically
Auvergne Auvergne
Avalos Avalos
avalue avalue
avec
aveforce aveforce
Avendano Avendano
Averett Averett
@ -191,11 +194,14 @@ avi
AVX AVX
awpmd awpmd
AWPMD AWPMD
ax
Axel Axel
Axilrod Axilrod
Ay Ay
ay
Ayton Ayton
Az Az
az
Azevedo Azevedo
azimuthal azimuthal
Azuri Azuri
@ -268,6 +274,7 @@ Bext
Bfrac Bfrac
bgq bgq
Bh Bh
bhi
Bialke Bialke
biaxial biaxial
bicrystal bicrystal
@ -304,6 +311,7 @@ Bkappa
blabel blabel
Blaise Blaise
blanchedalmond blanchedalmond
blo
blocksize blocksize
blueviolet blueviolet
bn bn
@ -383,6 +391,7 @@ burlywood
Bussi Bussi
Buturigakkwaishi Buturigakkwaishi
Buyl Buyl
bvec
Bybee Bybee
bz bz
Cadarache Cadarache
@ -645,14 +654,18 @@ cv
Cv Cv
Cval Cval
cvar cvar
cvec
cvff cvff
cwiggle cwiggle
cx
cy
cygwin cygwin
Cygwin Cygwin
cylindrically cylindrically
Cyrot Cyrot
cyrstals cyrstals
cython cython
cz
Daivis Daivis
Dammak Dammak
dampflag dampflag
@ -2655,6 +2668,9 @@ organometallic
orientational orientational
orientationsFile orientationsFile
orientorder orientorder
originx
originy
originz
Orlikowski Orlikowski
ornl ornl
Ornstein Ornstein
@ -2698,6 +2714,7 @@ papayawhip
paquay paquay
Paquay Paquay
parallelepiped parallelepiped
parallelepipeds
Parallelizable Parallelizable
parallelization parallelization
parallelized parallelized