loads of spelling fixes
This commit is contained in:
@ -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
|
||||
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
|
||||
not required. Example are:
|
||||
|
||||
|
||||
@ -122,7 +122,7 @@ General triclinic simulation boxes in LAMMPS
|
||||
|
||||
LAMMPS allows specification of general triclinic simulation boxes with
|
||||
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,
|
||||
and thermodynamic data (e.g. pressure tensor) in a general triclinic
|
||||
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
|
||||
custom <dump>` are used to output general triclinic information, it
|
||||
is effectively the inverse of the operation described in the
|
||||
preceeding bullet.
|
||||
preceding bullet.
|
||||
* Other LAMMPS commands such as :doc:`region <region>` or
|
||||
:doc:`velocity <velocity>` or :doc:`set <set>`, operate on a
|
||||
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:`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_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
|
||||
general triclinic format
|
||||
* :doc:`thermo_modify <thermo_modify>` - toggle thermo-style output
|
||||
between restricted and general triclinic format
|
||||
* :doc:`read_restart <read_restart>` - read a restart file for a general tricliinc system
|
||||
* :doc:`write_restart <read_restart>` - write 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 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
|
||||
vector quantities. This can be conveniently achieved by first
|
||||
converting to fractional coordinates in the general triclinic
|
||||
coordinates and then converting to coordinates in the resetricted
|
||||
triclinic basis. The transformation is given by the following
|
||||
equation:
|
||||
coordinates and then converting to coordinates in the restricted
|
||||
triclinic basis. The transformation is given by the following equation:
|
||||
|
||||
.. 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
|
||||
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
|
||||
simulation box is output, along with the 3 tilt factors (xy, xz, yz)
|
||||
of the restricted triclinic box, formatted as follows:
|
||||
simulation box is output, along with the 3 tilt factors (xy, xz, yz) of
|
||||
the restricted triclinic box, formatted as follows:
|
||||
|
||||
.. parsed-literal::
|
||||
|
||||
|
||||
@ -88,7 +88,7 @@ box.
|
||||
|
||||
The boundary <boundary> command settings explained above for the 6
|
||||
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.
|
||||
|
||||
if the second dimension of a tilt factor (e.g. y for xy) is periodic,
|
||||
|
||||
@ -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
|
||||
*single* or *mesh* style with units = box or the *random* style. To
|
||||
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
|
||||
referred to as a "particle".
|
||||
@ -150,7 +150,7 @@ you want.
|
||||
----------
|
||||
|
||||
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
|
||||
edge vectors. See the :doc:`Howto_triclinic <Howto_triclinic>` doc
|
||||
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
|
||||
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
|
||||
:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
|
||||
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 *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: *density* value for *meshmode* = *qrand*
|
||||
|
||||
|
||||
@ -55,7 +55,7 @@ Description
|
||||
"""""""""""
|
||||
|
||||
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
|
||||
simulation box, the number of processors being used and the settings
|
||||
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
|
||||
and the next 6 parameters (alo,ahi,blo,bhi,clo,chi) define the three
|
||||
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*
|
||||
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
|
||||
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
|
||||
:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
|
||||
LAMMPS only uses restricted triclinic simulation boxes. This means
|
||||
|
||||
@ -672,7 +672,7 @@ triclinic box, which means that 3 arbitrary box edge vectors **A**,
|
||||
triclinic boxes.
|
||||
|
||||
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
|
||||
:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally, LAMMPS
|
||||
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
|
||||
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
|
||||
styles, there is no difference bewteen restricted and general
|
||||
styles, there is no difference between restricted and general
|
||||
triclinic values.
|
||||
|
||||
Third, the output for any attribute of the *custom* style which
|
||||
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.
|
||||
|
||||
This applies to the following *custom* style attributes:
|
||||
|
||||
@ -818,7 +818,7 @@ threshold criterion is met. Otherwise it is not met.
|
||||
For style *custom*, the *triclinic/general* keyword alters dump
|
||||
output for general triclinic simulation boxes and their atoms. See
|
||||
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
|
||||
or variable. If the attribute is an atom coordinate or a per-atom
|
||||
vector (such as velocity, force, or dipole moment), its value will
|
||||
|
||||
@ -200,7 +200,7 @@ the Z direction.
|
||||
The *triclinic/general* option specifies that the defined lattice is
|
||||
for use with a general triclinic simulation box, as opposed to an
|
||||
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.
|
||||
|
||||
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
|
||||
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
|
||||
:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
|
||||
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
|
||||
restricted triclinic orientation, which is a rotation operation.
|
||||
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,
|
||||
this is because any use of the lattice spacings by other commands
|
||||
will be for a restricted triclinic simulation box, not a general
|
||||
|
||||
@ -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
|
||||
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
|
||||
:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
|
||||
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
|
||||
be outside the bounds (in that dimension); they will be remapped (in a
|
||||
periodic sense) back inside the box. For triclinic boxes, periodicity
|
||||
in x,y,z refers to the faces of the parallelepided defined by the
|
||||
**A**,**B**,**C** edge vectors of the simuation box. See the
|
||||
in x,y,z refers to the faces of the parallelepiped defined by the
|
||||
**A**,**B**,**C** edge vectors of the simulation box. See the
|
||||
:doc:`boundary <boundary>` command doc page for a fuller discussion.
|
||||
|
||||
Note that if the *add* option is being used to add atoms to a
|
||||
|
||||
@ -328,7 +328,7 @@ pressure <compute_pressure>` command doc page for details of how it is
|
||||
calculated.
|
||||
|
||||
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
|
||||
orientation of the general triclinic box relative to the standard xyz
|
||||
coordinate axes. If this keyword is not used, the values will be
|
||||
|
||||
@ -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
|
||||
specifies a general triclinic simulation box as well as per-atom
|
||||
quantities consistent with the general triclinic box. The latter
|
||||
means that per-atom vectors, such as velocities and dipole moments
|
||||
will be oriented conistent with the 3d rotation implied by the general
|
||||
quantities consistent with the general triclinic box. The latter means
|
||||
that per-atom vectors, such as velocities and dipole moments will be
|
||||
oriented consistent with the 3d rotation implied by the general
|
||||
triclinic box (relative to the associated restricted triclinic box).
|
||||
|
||||
This option can only be requested if the simulation box was initially
|
||||
defined to be general triclinic. If if was and the
|
||||
*triclinic/general* keyword is not used, then the data file will
|
||||
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
|
||||
explanation of how general triclinic simulation boxes are supported by
|
||||
LAMMPS. And see the :doc:`read_data <read_data>` doc page for details
|
||||
|
||||
@ -50,6 +50,7 @@ agilio
|
||||
Agilio
|
||||
agni
|
||||
Agnolin
|
||||
ahi
|
||||
Ahrens
|
||||
Ai
|
||||
Aidan
|
||||
@ -85,6 +86,7 @@ allocator
|
||||
allocators
|
||||
allosws
|
||||
AlO
|
||||
alo
|
||||
Alonso
|
||||
Alperen
|
||||
alphak
|
||||
@ -184,6 +186,7 @@ automagically
|
||||
Auvergne
|
||||
Avalos
|
||||
avalue
|
||||
avec
|
||||
aveforce
|
||||
Avendano
|
||||
Averett
|
||||
@ -191,11 +194,14 @@ avi
|
||||
AVX
|
||||
awpmd
|
||||
AWPMD
|
||||
ax
|
||||
Axel
|
||||
Axilrod
|
||||
Ay
|
||||
ay
|
||||
Ayton
|
||||
Az
|
||||
az
|
||||
Azevedo
|
||||
azimuthal
|
||||
Azuri
|
||||
@ -268,6 +274,7 @@ Bext
|
||||
Bfrac
|
||||
bgq
|
||||
Bh
|
||||
bhi
|
||||
Bialke
|
||||
biaxial
|
||||
bicrystal
|
||||
@ -304,6 +311,7 @@ Bkappa
|
||||
blabel
|
||||
Blaise
|
||||
blanchedalmond
|
||||
blo
|
||||
blocksize
|
||||
blueviolet
|
||||
bn
|
||||
@ -383,6 +391,7 @@ burlywood
|
||||
Bussi
|
||||
Buturigakkwaishi
|
||||
Buyl
|
||||
bvec
|
||||
Bybee
|
||||
bz
|
||||
Cadarache
|
||||
@ -645,14 +654,18 @@ cv
|
||||
Cv
|
||||
Cval
|
||||
cvar
|
||||
cvec
|
||||
cvff
|
||||
cwiggle
|
||||
cx
|
||||
cy
|
||||
cygwin
|
||||
Cygwin
|
||||
cylindrically
|
||||
Cyrot
|
||||
cyrstals
|
||||
cython
|
||||
cz
|
||||
Daivis
|
||||
Dammak
|
||||
dampflag
|
||||
@ -2655,6 +2668,9 @@ organometallic
|
||||
orientational
|
||||
orientationsFile
|
||||
orientorder
|
||||
originx
|
||||
originy
|
||||
originz
|
||||
Orlikowski
|
||||
ornl
|
||||
Ornstein
|
||||
@ -2698,6 +2714,7 @@ papayawhip
|
||||
paquay
|
||||
Paquay
|
||||
parallelepiped
|
||||
parallelepipeds
|
||||
Parallelizable
|
||||
parallelization
|
||||
parallelized
|
||||
|
||||
Reference in New Issue
Block a user