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sjplimp
2006-11-13 22:18:34 +00:00
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31
doc/Section_commands.html
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@ -161,10 +161,10 @@ or restart file via the <A HREF = "read_data.html">read_data</A> or
<A HREF = "read_restart.html">read_restart</A> commands. These files can contain
molecular topology information. Or create atoms on a lattice (with no
molecular topology), using these commands: <A HREF = "lattice.html">lattice</A>,
<A HREF = "orient.html">orient</A>, <A HREF = "origin.html">origin</A>, <A HREF = "region.html">region</A>,
<A HREF = "create_box.html">create_box</A>, <A HREF = "create_atoms.html">create_atoms</A>. The
entire set of atoms can be duplicated to make a larger simulation
using the <A HREF = "replicate.html">replicate</A> command.
<A HREF = "region.html">region</A>, <A HREF = "create_box.html">create_box</A>,
<A HREF = "create_atoms.html">create_atoms</A>. The entire set of atoms can be
duplicated to make a larger simulation using the
<A HREF = "replicate.html">replicate</A> command.
</P>
<P>(3) Settings
</P>
@ -222,9 +222,9 @@ in the command's documentation.
<P>Atom definition:
</P>
<P><A HREF = "create_atoms.html">create_atoms</A>, <A HREF = "create_box.html">create_box</A>,
<A HREF = "lattice.html">lattice</A>, <A HREF = "orient.html">orient</A>, <A HREF = "origin.html">origin</A>,
<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>,
<A HREF = "region.html">region</A>, <A HREF = "replicate.html">replicate</A>
<A HREF = "lattice.html">lattice</A>, <A HREF = "read_data.html">read_data</A>,
<A HREF = "read_restart.html">read_restart</A>, <A HREF = "region.html">region</A>,
<A HREF = "replicate.html">replicate</A>
</P>
<P>Force fields:
</P>
@ -293,13 +293,12 @@ in the command's documentation.
<TR ALIGN="center"><TD ><A HREF = "dump.html">dump</A></TD><TD ><A HREF = "dump_modify.html">dump_modify</A></TD><TD ><A HREF = "echo.html">echo</A></TD><TD ><A HREF = "fix.html">fix</A></TD><TD ><A HREF = "fix_modify.html">fix_modify</A></TD><TD ><A HREF = "group.html">group</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "improper_coeff.html">improper_coeff</A></TD><TD ><A HREF = "improper_style.html">improper_style</A></TD><TD ><A HREF = "include.html">include</A></TD><TD ><A HREF = "jump.html">jump</A></TD><TD ><A HREF = "kspace_modify.html">kspace_modify</A></TD><TD ><A HREF = "kspace_style.html">kspace_style</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "label.html">label</A></TD><TD ><A HREF = "lattice.html">lattice</A></TD><TD ><A HREF = "log.html">log</A></TD><TD ><A HREF = "mass.html">mass</A></TD><TD ><A HREF = "minimize.html">minimize</A></TD><TD ><A HREF = "min_modify.html">min_modify</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "min_style.html">min_style</A></TD><TD ><A HREF = "neigh_modify.html">neigh_modify</A></TD><TD ><A HREF = "neighbor.html">neighbor</A></TD><TD ><A HREF = "newton.html">newton</A></TD><TD ><A HREF = "next.html">next</A></TD><TD ><A HREF = "orient.html">orient</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "origin.html">origin</A></TD><TD ><A HREF = "pair_coeff.html">pair_coeff</A></TD><TD ><A HREF = "pair_modify.html">pair_modify</A></TD><TD ><A HREF = "pair_style.html">pair_style</A></TD><TD ><A HREF = "pair_write.html">pair_write</A></TD><TD ><A HREF = "print.html">print</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "processors.html">processors</A></TD><TD ><A HREF = "read_data.html">read_data</A></TD><TD ><A HREF = "read_restart.html">read_restart</A></TD><TD ><A HREF = "region.html">region</A></TD><TD ><A HREF = "replicate.html">replicate</A></TD><TD ><A HREF = "reset_timestep.html">reset_timestep</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "restart.html">restart</A></TD><TD ><A HREF = "run.html">run</A></TD><TD ><A HREF = "run_style.html">run_style</A></TD><TD ><A HREF = "set.html">set</A></TD><TD ><A HREF = "shell.html">shell</A></TD><TD ><A HREF = "special_bonds.html">special_bonds</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "temp_modify.html">temp_modify</A></TD><TD ><A HREF = "temper.html">temper</A></TD><TD ><A HREF = "temperature.html">temperature</A></TD><TD ><A HREF = "thermo.html">thermo</A></TD><TD ><A HREF = "thermo_modify.html">thermo_modify</A></TD><TD ><A HREF = "thermo_style.html">thermo_style</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "timestep.html">timestep</A></TD><TD ><A HREF = "undump.html">undump</A></TD><TD ><A HREF = "unfix.html">unfix</A></TD><TD ><A HREF = "units.html">units</A></TD><TD ><A HREF = "variable.html">variable</A></TD><TD ><A HREF = "velocity.html">velocity</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "write_restart.html">write_restart</A>
<TR ALIGN="center"><TD ><A HREF = "min_style.html">min_style</A></TD><TD ><A HREF = "neigh_modify.html">neigh_modify</A></TD><TD ><A HREF = "neighbor.html">neighbor</A></TD><TD ><A HREF = "newton.html">newton</A></TD><TD ><A HREF = "next.html">next</A></TD><TD ><A HREF = "pair_coeff.html">pair_coeff</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "pair_modify.html">pair_modify</A></TD><TD ><A HREF = "pair_style.html">pair_style</A></TD><TD ><A HREF = "pair_write.html">pair_write</A></TD><TD ><A HREF = "print.html">print</A></TD><TD ><A HREF = "processors.html">processors</A></TD><TD ><A HREF = "read_data.html">read_data</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "read_restart.html">read_restart</A></TD><TD ><A HREF = "region.html">region</A></TD><TD ><A HREF = "replicate.html">replicate</A></TD><TD ><A HREF = "reset_timestep.html">reset_timestep</A></TD><TD ><A HREF = "restart.html">restart</A></TD><TD ><A HREF = "run.html">run</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "run_style.html">run_style</A></TD><TD ><A HREF = "set.html">set</A></TD><TD ><A HREF = "shell.html">shell</A></TD><TD ><A HREF = "special_bonds.html">special_bonds</A></TD><TD ><A HREF = "temp_modify.html">temp_modify</A></TD><TD ><A HREF = "temper.html">temper</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "temperature.html">temperature</A></TD><TD ><A HREF = "thermo.html">thermo</A></TD><TD ><A HREF = "thermo_modify.html">thermo_modify</A></TD><TD ><A HREF = "thermo_style.html">thermo_style</A></TD><TD ><A HREF = "timestep.html">timestep</A></TD><TD ><A HREF = "undump.html">undump</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "unfix.html">unfix</A></TD><TD ><A HREF = "units.html">units</A></TD><TD ><A HREF = "variable.html">variable</A></TD><TD ><A HREF = "velocity.html">velocity</A></TD><TD ><A HREF = "write_restart.html">write_restart</A>
</TD></TR></TABLE></DIV>
<P>Fix styles. See the <A HREF = "fix.html">fix</A> command for one-line descriptions
@ -312,8 +311,8 @@ or click on the command itself for a full description:
<TR ALIGN="center"><TD ><A HREF = "fix_nve.html">fix nve</A></TD><TD ><A HREF = "fix_nve_gran.html">fix nve/gran</A></TD><TD ><A HREF = "fix_nvt.html">fix nvt</A></TD><TD ><A HREF = "fix_orient_fcc.html">fix orient/fcc</A></TD><TD ><A HREF = "fix_planeforce.html">fix planeforce</A></TD><TD ><A HREF = "fix_poems.html">fix poems</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "fix_print.html">fix print</A></TD><TD ><A HREF = "fix_rdf.html">fix rdf</A></TD><TD ><A HREF = "fix_recenter.html">fix recenter</A></TD><TD ><A HREF = "fix_rigid.html">fix rigid</A></TD><TD ><A HREF = "fix_setforce.html">fix setforce</A></TD><TD ><A HREF = "fix_shake.html">fix shake</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "fix_spring.html">fix spring</A></TD><TD ><A HREF = "fix_spring_rg.html">fix spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">fix spring/self</A></TD><TD ><A HREF = "fix_temp_rescale.html">fix temp/rescale</A></TD><TD ><A HREF = "fix_tmd.html">fix tmd</A></TD><TD ><A HREF = "fix_uniaxial.html">fix uniaxial</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "fix_vcm.html">fix vcm</A></TD><TD ><A HREF = "fix_viscous.html">fix viscous</A></TD><TD ><A HREF = "fix_volume_rescale.html">fix volume/rescale</A></TD><TD ><A HREF = "fix_wall_gran.html">fix wall/gran</A></TD><TD ><A HREF = "fix_wall_lj93.html">fix wall/lj93</A></TD><TD ><A HREF = "fix_wall_reflect.html">fix wall/reflect</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "fix_wiggle.html">fix wiggle</A>
<TR ALIGN="center"><TD ><A HREF = "fix_vcm.html">fix vcm</A></TD><TD ><A HREF = "fix_viscous.html">fix viscous</A></TD><TD ><A HREF = "fix_volume_rescale.html">fix volume/rescale</A></TD><TD ><A HREF = "fix_wall_gran.html">fix wall/gran</A></TD><TD ><A HREF = "fix_wall_lj93.html">fix wall/lj93</A></TD><TD ><A HREF = "fix_wall_lj126.html">fix wall/lj126</A></TD></TR>
<TR ALIGN="center"><TD ><A HREF = "fix_wall_reflect.html">fix wall/reflect</A></TD><TD ><A HREF = "fix_wiggle.html">fix wiggle</A>
</TD></TR></TABLE></DIV>
<P>Pair styles. See the <A HREF = "pair_style.html">pair_style</A> command for an

17
doc/Section_commands.txt
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@ -158,10 +158,10 @@ or restart file via the "read_data"_read_data.html or
"read_restart"_read_restart.html commands. These files can contain
molecular topology information. Or create atoms on a lattice (with no
molecular topology), using these commands: "lattice"_lattice.html,
"orient"_orient.html, "origin"_origin.html, "region"_region.html,
"create_box"_create_box.html, "create_atoms"_create_atoms.html. The
entire set of atoms can be duplicated to make a larger simulation
using the "replicate"_replicate.html command.
"region"_region.html, "create_box"_create_box.html,
"create_atoms"_create_atoms.html. The entire set of atoms can be
duplicated to make a larger simulation using the
"replicate"_replicate.html command.
(3) Settings
@ -219,9 +219,9 @@ Initialization:
Atom definition:
"create_atoms"_create_atoms.html, "create_box"_create_box.html,
"lattice"_lattice.html, "orient"_orient.html, "origin"_origin.html,
"read_data"_read_data.html, "read_restart"_read_restart.html,
"region"_region.html, "replicate"_replicate.html
"lattice"_lattice.html, "read_data"_read_data.html,
"read_restart"_read_restart.html, "region"_region.html,
"replicate"_replicate.html
Force fields:
@ -324,8 +324,6 @@ in the command's documentation.
"neighbor"_neighbor.html,
"newton"_newton.html,
"next"_next.html,
"orient"_orient.html,
"origin"_origin.html,
"pair_coeff"_pair_coeff.html,
"pair_modify"_pair_modify.html,
"pair_style"_pair_style.html,
@ -401,6 +399,7 @@ or click on the command itself for a full description:
"fix volume/rescale"_fix_volume_rescale.html,
"fix wall/gran"_fix_wall_gran.html,
"fix wall/lj93"_fix_wall_lj93.html,
"fix wall/lj126"_fix_wall_lj126.html,
"fix wall/reflect"_fix_wall_reflect.html,
"fix wiggle"_fix_wiggle.html :tb(c=6,ea=c)

60
doc/create_atoms.html
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@ -13,41 +13,62 @@
</H3>
<P><B>Syntax:</B>
</P>
<PRE>create_atoms type region-ID
<PRE>create_atoms type keyword values ...
</PRE>
<UL><LI>type = atom type (1-N) of atoms to create on a lattice
<LI>region-ID = ID of region each atom will belong to (optional)
<LI>zero or more keyword/value pairs may be appended
<LI>keyword = <I>region</I> or <I>basis</I>
<PRE> <I>region</I> value = region-ID
region-ID = atoms will only be created if contained in the region
<I>basis</I> values = M itype
M = which basis atom
itype = atom type (1-N) to assign to the basis atom
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>create_atoms 1 regsphere
create_atoms 3
<PRE>create_atoms 1
create_atoms 3 region regsphere
create_atoms 1 basis 2 5
</PRE>
<P><B>Description:</B>
</P>
<P>This command creates atoms on a lattice as an alternative to reading
in their coordinates via a <A HREF = "read_data.html">read_data</A> or
<A HREF = "read_restart.html">read_restart</A> command. A simulation box must
already exist, which is created with the <A HREF = "create_box.html">create_box</A>
command.
already exist, which is typically created via the
<A HREF = "create_box.html">create_box</A> command.
</P>
<P>Before using this command, a lattice must be defined using the
<A HREF = "lattice.html">lattice</A> command. If a region is not specified, the
create_atoms command fills the entire simulation box with atoms on the
lattice. If a region is specified, then the geometric volume is
filled that is inside the simulation box and is also consistent with
the region volume.
lattice. If a region is specified (see the <A HREF = "region.html">region</A>
command), then the geometric volume is filled that is inside the
simulation box and is also consistent with the region volume. Note
that a region can be specified so that its "volume" is either inside
or outside a geometric boundary.
</P>
<P>The <I>create_atoms</I> command can be used multiple times with different
lattice orientations to create grain boundaries. Used in conjunction
with the <A HREF = "delete_atoms.html">delete_atoms</A> command, reasonably complex
geometries can be created. The <I>create_atoms</I> command can also be
used to add atoms to a system previously read in from a data or
restart file. In all these cases, care should be taken to insure that
new atoms do not overlap existing atoms inappropriately.
<P>The <A HREF = "lattice.html">lattice</A> command specifies one or more basis atoms
in each unit cell. By default, when created, all basis atoms are
assigned the argument <I>type</I> as their atom type. The keyword <I>basis</I>
can be used to override the default for one or more basis atoms and
assign them a different atom type.
</P>
<P>Created atoms are assigned the specified atom type and a velocity of
0.0.
<P>By using the create_atoms command multiple times (interleaved with
<A HREF = "lattice.html">lattice</A> commands specifying different orientations),
grain boundaries can be created. Using the create_atoms command in
conjunction with the <A HREF = "delete_atoms.html">delete_atoms</A> command,
reasonably complex geometries can be created. The create_atoms
command can also be used to add atoms to a system previously read in
from a data or restart file. In all these cases, care should be taken
to insure that new atoms do not overlap existing atoms
inappropriately.
</P>
<P>Created atoms are assigned a velocity of 0.0.
</P>
<P><B>Restrictions:</B>
</P>
@ -56,8 +77,7 @@ previously defined to use this command.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "lattice.html">lattice</A>, <A HREF = "orient.html">orient</A>, <A HREF = "origin.html">origin</A>,
<A HREF = "region.html">region</A>, <A HREF = "create_box.html">create_box</A>,
<P><A HREF = "lattice.html">lattice</A>, <A HREF = "region.html">region</A>, <A HREF = "create_box.html">create_box</A>,
<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>
</P>
<P><B>Default:</B> none

58
doc/create_atoms.txt
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@ -10,41 +10,58 @@ create_atoms command :h3
[Syntax:]
create_atoms type region-ID :pre
create_atoms type keyword values ... :pre
type = atom type (1-N) of atoms to create on a lattice
region-ID = ID of region each atom will belong to (optional) :ul
type = atom type (1-N) of atoms to create on a lattice :ulb,l
zero or more keyword/value pairs may be appended :l
keyword = {region} or {basis} :l
{region} value = region-ID
region-ID = atoms will only be created if contained in the region
{basis} values = M itype
M = which basis atom
itype = atom type (1-N) to assign to the basis atom :pre
:ule
[Examples:]
create_atoms 1 regsphere
create_atoms 3 :pre
create_atoms 1
create_atoms 3 region regsphere
create_atoms 1 basis 2 5 :pre
[Description:]
This command creates atoms on a lattice as an alternative to reading
in their coordinates via a "read_data"_read_data.html or
"read_restart"_read_restart.html command. A simulation box must
already exist, which is created with the "create_box"_create_box.html
command.
already exist, which is typically created via the
"create_box"_create_box.html command.
Before using this command, a lattice must be defined using the
"lattice"_lattice.html command. If a region is not specified, the
create_atoms command fills the entire simulation box with atoms on the
lattice. If a region is specified, then the geometric volume is
filled that is inside the simulation box and is also consistent with
the region volume.
lattice. If a region is specified (see the "region"_region.html
command), then the geometric volume is filled that is inside the
simulation box and is also consistent with the region volume. Note
that a region can be specified so that its "volume" is either inside
or outside a geometric boundary.
The {create_atoms} command can be used multiple times with different
lattice orientations to create grain boundaries. Used in conjunction
with the "delete_atoms"_delete_atoms.html command, reasonably complex
geometries can be created. The {create_atoms} command can also be
used to add atoms to a system previously read in from a data or
restart file. In all these cases, care should be taken to insure that
new atoms do not overlap existing atoms inappropriately.
The "lattice"_lattice.html command specifies one or more basis atoms
in each unit cell. By default, when created, all basis atoms are
assigned the argument {type} as their atom type. The keyword {basis}
can be used to override the default for one or more basis atoms and
assign them a different atom type.
Created atoms are assigned the specified atom type and a velocity of
0.0.
By using the create_atoms command multiple times (interleaved with
"lattice"_lattice.html commands specifying different orientations),
grain boundaries can be created. Using the create_atoms command in
conjunction with the "delete_atoms"_delete_atoms.html command,
reasonably complex geometries can be created. The create_atoms
command can also be used to add atoms to a system previously read in
from a data or restart file. In all these cases, care should be taken
to insure that new atoms do not overlap existing atoms
inappropriately.
Created atoms are assigned a velocity of 0.0.
[Restrictions:]
@ -53,8 +70,7 @@ previously defined to use this command.
[Related commands:]
"lattice"_lattice.html, "orient"_orient.html, "origin"_origin.html,
"region"_region.html, "create_box"_create_box.html,
"lattice"_lattice.html, "region"_region.html, "create_box"_create_box.html,
"read_data"_read_data.html, "read_restart"_read_restart.html
[Default:] none

10
doc/displace_atoms.html
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@ -58,9 +58,9 @@ those bounds will be moved the minimum (0.0) or maximum (5.0) amount.
<P>Distance units for the displacement are determined by the setting of
<I>box</I> or <I>lattice</I> for the <I>units</I> keyword. <I>Box</I> means distance
units as defined by the <A HREF = "units.html">units</A> command - e.g. Angstroms
for <I>real</I> units. <I>Lattice</I> means to use lattice spacings as defined
by the <A HREF = "lattice.html">lattice</A> command. The default is to use lattice
units.
for <I>real</I> units. <I>Lattice</I> means distance units are in lattice
spacings. The <A HREF = "lattice.html">lattice</A> command must have been
previously used to define the lattice spacing.
</P>
<P>Care should be taken not to move atoms on top of other atoms. After
the move, atoms are remapped to the periodic simulation box. In
@ -76,7 +76,9 @@ once they have been displaced. This means that your system must be
ready to perform a simulation before using this command (force fields
setup, atom masses set, etc).
</P>
<P><B>Related commands:</B> none
<P><B>Related commands:</B>
</P>
<P><A HREF = "lattice.html">lattice</A>
</P>
<P><B>Default:</B>
</P>

10
doc/displace_atoms.txt
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@ -50,9 +50,9 @@ those bounds will be moved the minimum (0.0) or maximum (5.0) amount.
Distance units for the displacement are determined by the setting of
{box} or {lattice} for the {units} keyword. {Box} means distance
units as defined by the "units"_units.html command - e.g. Angstroms
for {real} units. {Lattice} means to use lattice spacings as defined
by the "lattice"_lattice.html command. The default is to use lattice
units.
for {real} units. {Lattice} means distance units are in lattice
spacings. The "lattice"_lattice.html command must have been
previously used to define the lattice spacing.
Care should be taken not to move atoms on top of other atoms. After
the move, atoms are remapped to the periodic simulation box. In
@ -68,7 +68,9 @@ once they have been displaced. This means that your system must be
ready to perform a simulation before using this command (force fields
setup, atom masses set, etc).
[Related commands:] none
[Related commands:]
"lattice"_lattice.html
[Default:]

9
doc/fix_indent.html
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@ -94,10 +94,11 @@ each run.
to define the indenter. A <I>box</I> value selects standard distance units
as defined by the <A HREF = "units.html">units</A> command, e.g. Angstroms for units
= real or metal. A <I>lattice</I> value means the distance units are in
cubic lattice spacings. The <A HREF = "lattice.html">lattice</A> command must first
be used to define a lattice. Note that the units choice affects not
only the indenter's physical geometry, but also its velocity and force
constant since they are defined in terms of distance as well.
lattice spacings. The <A HREF = "lattice.html">lattice</A> command must have been
previously used to define the lattice spacing. Note that the units
choice affects not only the indenter's physical geometry, but also its
velocity and force constant since they are defined in terms of
distance as well.
</P>
<P>This fix supports the <A HREF = "fix_modify.html">fix_modify</A> options for
<I>thermo</I> and <I>energy</I>. The former will print the contribution the fix

9
doc/fix_indent.txt
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@ -85,10 +85,11 @@ The {units} keyword determines the meaning of the distance units used
to define the indenter. A {box} value selects standard distance units
as defined by the "units"_units.html command, e.g. Angstroms for units
= real or metal. A {lattice} value means the distance units are in
cubic lattice spacings. The "lattice"_lattice.html command must first
be used to define a lattice. Note that the units choice affects not
only the indenter's physical geometry, but also its velocity and force
constant since they are defined in terms of distance as well.
lattice spacings. The "lattice"_lattice.html command must have been
previously used to define the lattice spacing. Note that the units
choice affects not only the indenter's physical geometry, but also its
velocity and force constant since they are defined in terms of
distance as well.
This fix supports the "fix_modify"_fix_modify.html options for
{thermo} and {energy}. The former will print the contribution the fix

9
doc/fix_recenter.html
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@ -65,10 +65,11 @@ could be shifted.
</P>
<P>If the <I>units</I> keyword is set to <I>box</I>, then the distance units of
x,y,z are defined by the <A HREF = "units.html">units</A> command - e.g. Angstroms
for <I>real</I> units. <I>Lattice</I> means to use lattice spacings as defined
by the <A HREF = "lattice.html">lattice</A> command. <I>Fraction</I> means a fractional
distance between the lo/hi box boundaries, e.g. 0.5 = middle of the
box. The default is to use lattice units.
for <I>real</I> units. A <I>lattice</I> value means the distance units are in
lattice spacings. The <A HREF = "lattice.html">lattice</A> command must have been
previously used to define the lattice spacing. A <I>fraction</I> value
means a fractional distance between the lo/hi box boundaries, e.g. 0.5
= middle of the box. The default is to use lattice units.
</P>
<P>Note that the <A HREF = "velocity.html">velocity</A> command can be used to create
velocities with zero aggregate linear and/or angular momentum.

9
doc/fix_recenter.txt
View File

@ -57,10 +57,11 @@ could be shifted.
If the {units} keyword is set to {box}, then the distance units of
x,y,z are defined by the "units"_units.html command - e.g. Angstroms
for {real} units. {Lattice} means to use lattice spacings as defined
by the "lattice"_lattice.html command. {Fraction} means a fractional
distance between the lo/hi box boundaries, e.g. 0.5 = middle of the
box. The default is to use lattice units.
for {real} units. A {lattice} value means the distance units are in
lattice spacings. The "lattice"_lattice.html command must have been
previously used to define the lattice spacing. A {fraction} value
means a fractional distance between the lo/hi box boundaries, e.g. 0.5
= middle of the box. The default is to use lattice units.
Note that the "velocity"_velocity.html command can be used to create
velocities with zero aggregate linear and/or angular momentum.

210
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View File

@ -13,14 +13,31 @@
</H3>
<P><B>Syntax:</B>
</P>
<PRE>lattice style value
<PRE>lattice style scale keyword values ...
</PRE>
<UL><LI>style = <I>none</I> or <I>sc</I> or <I>bcc</I> or <I>fcc</I> or <I>sq</I> or <I>sq2</I> or <I>hex</I> or <I>diamond</I>
<UL><LI>style = <I>none</I> or <I>sc</I> or <I>bcc</I> or <I>fcc</I> or <I>diamond</I> or <I>sq</I> or <I>sq2</I> or <I>hex</I> or <I>user</I>
<PRE> <I>none</I> value = none
<LI>scale = scale factor between lattice and simulation box
<PRE> for style <I>none</I>:
scale is not specified (nor any optional args)
for all other styles:
value = reduced density (for LJ units)
value = cubic lattice constant in Angstroms (for real or metal units)
scale = reduced density rho* (for LJ units)
scale = lattice constant in Angstroms (for real or metal units)
</PRE>
<LI>zero or more keyword/value pairs may be appended
<LI>keyword = <I>origin</I> or <I>orient</I> or <I>a1</I> or <I>a2</I> or <I>a3</I> or <I>basis</I>
<PRE> <I>origin</I> values = x y z
x,y,z = fractions of a unit cell (0 <= x,y,z < 1)
<I>orient</I> values = dim i j k
dim = <I>x</I> or <I>y</I> or <I>z</I>
i,j,k = integer lattice directions
<I>a1</I>,<I>a2</I>,<I>a3</I> values = x y z
x,y,z = primitive vector components that define unit cell
<I>basis</I> values = x y z
x,y,z = fractional coords of a basis atom (0 <= x,y,z < 1)
</PRE>
</UL>
@ -28,47 +45,176 @@
</P>
<PRE>lattice fcc 3.52
lattice hex 0.85
lattice sq 0.8 origin 0.0 0.5 0.0 orient x 1 1 0 orient y -1 1 0
lattice user 3.52 a1 1.0 0.0 0.0 a2 0.5 1.0 0.0 a3 0.0 0.0 0.5 &
basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
lattice none
</PRE>
<P><B>Description:</B>
</P>
<P>Define a lattice type and lattice constant. This is required before
using a commands that (optionally) use the lattice, such as
<A HREF = "create_atoms.html">create_atoms</A> or <A HREF = "region.html">region</A>. The lattice
type must be consistent with the dimension of the simulation - see the
<A HREF = "dimension.html">dimension</A> command. Styles <I>sc</I> or <I>bcc</I> or <I>fcc</I> or
<I>diamond</I> are for 3d problems. Styles <I>sq</I> or <I>sq2</I> or <I>hex</I> are for
2d problems. Lattices of style <I>fcc</I>, <I>bcc</I>, <I>hex</I>, or <I>diamond</I> are
described in any solid-state physics text. A <I>sc</I> lattice is simple
cubic, with atoms at the corners of a cube. A <I>sq</I> lattice is square
with atoms at the corners of a square. A <I>sq2</I> lattice is a <I>sq</I>
lattice with an additional atom at the center of the square.
<P>Define a lattice for use by other commands. In LAMMPS, a lattice is
simply a set of points in space, determined by a unit cell with basis
atoms, that is replicated infinitely in all dimensions. The arguments
of the lattice command can be used to define a wide variety of
crystallographic lattices.
</P>
<P>For unit style <I>real</I> or <I>metal</I>, the specified value is the cubic
lattice constant in Angstroms. For unit style <I>lj</I>, the value is the
reduced density (rho*) which LAMMPS converts into a cubic lattice
constant. For 3d problems, the relationship "rho* = rho sigma^3" is
used for the conversion, where rho = N/V with V = the volume of the
cubic cell and N = 4 for <I>fcc</I>, 2 for <I>bcc</I>, 1 for <I>sc</I>, and 8 for
<I>diamond</I> lattices. For 2d problems, the relationship "rho* = rho
sigma^2" is used for the conversion, where N = 2 for <I>sq2</I> or <I>hex</I>
and 1 for <I>sq</I>. In the hex case, the unit cell is actually
rectangular; it is extended by a factor of sqrt(3) in the y-dimension.
<P>A lattice is used by LAMMPS in two ways. First, the
<A HREF = "create_atoms.hmtl">create_atoms</A> command creates atoms on the lattice
points inside the simulation box. Note that the
<A HREF = "create_atoms.html">create_atoms</A> command allows different atom types
to be assigned to different basis atoms of the lattice. Second, the
lattice spacing in the x,y,z dimensions implied by the lattice, can be
used by other commands as distance units (e.g. <A HREF = "region.html">region</A>
and <A HREF = "velocity.html">velocity</A>), which are often convenient when the
underlying problem geometry is atoms on a lattice.
</P>
<P>The command "lattice none" can be used to turn off the lattice
setting. Any command that attempts to use a lattice constant will
then generate an error.
<P>The lattice style must be consistent with the dimension of the
simulation - see the <A HREF = "dimension.html">dimension</A> command. Styles <I>sc</I>
or <I>bcc</I> or <I>fcc</I> or <I>diamond</I> are for 3d problems. Styles <I>sq</I> or
<I>sq2</I> or <I>hex</I> are for 2d problems. Style <I>user</I> can be used for
either 2d or 3d problems.
</P>
<P><B>Restrictions:</B> none
<P>A lattice consists of a unit cell, a set of basis atoms within that
cell, and a set of transformation parameters (scale, origin, orient)
that map the unit cell into the simulation box. The vectors a1,a2,a3
are the edge vectors of the unit cell. This is the nomenclature for
"primitive" vectors in solid-state crytallography, but in LAMMPS the
unit cell they determine does not have to be a "primitive cell" of
minimum volume.
</P>
<HR>
<P>Lattices of style <I>sc</I>, <I>fcc</I>, <I>bcc</I>, and <I>diamond</I> are 3d lattices
that define a cubic unit cell with edge length = 1.0. This means a1 =
1.0 0.0 0.0, a2 = 0.0 1.0 0.0, and a3 = 0.0 0.0 1.0. The placement of
the basis atoms within the unit cell are described in any solid-state
physics text. A <I>sc</I> lattice has 1 basis atom at the
lower-left-bottom corner of the cube. A <I>bcc</I> lattice has 2 basis
atoms, one at the corner and one at the center of the cube. A <I>fcc</I>
lattice has 4 basis atoms, one at the corner and 3 at the cube face
centers. A <I>diamond</I> lattice has 8 basis atoms.
</P>
<P>Lattices of style <I>sq</I> and <I>sq2</I> are 2d lattices that define a square
unit cell with edge length = 1.0. This means a1 = 1.0 0.0 0.0 and a2
= 0.0 1.0 0.0. A <I>sq</I> lattice has 1 basis atom at the lower-left
corner of the square. A <I>sq2</I> lattice has 2 basis atoms, one at the
corner and one at the center of the square. A <I>hex</I> style is also a
2d lattice, but the unit cell is rectangular, with a1 = 1.0 0.0 0.0
and a2 = 0.0 sqrt(3.0) 0.0. It has 2 basis atoms, one at the corner
and one at the center of the rectangle.
</P>
<P>A lattice of style <I>user</I> allows you to specify a1, a2, a3, and a list
of basis atoms to put in the unit cell. By default, a1,a2,a3 are 3
orthogonal unit vectors (edges of a unit cube). But you can specify
them to be of any length and non-orthogonal to each other, so that
they describe a tilted parallelepiped. Via the <I>basis</I> keyword you
add atoms, one at a time, to the unit cell. Its arguments are
fractional coordinates (0.0 <= x,y,z < 1.0), so that a value of 0.5
means a position half-way across the unit cell in that dimension.
</P>
<HR>
<P>This sub-section discusses the arguments that determine how the
idealized unit cell is transformed into a lattice of points within the
simulation box with desired spacings.
</P>
<P>The <I>scale</I> argument determines how the size of the unit cell will be
scaled when mapping it into the simulation box. I.e. it determines a
multiplicative factor to apply to the unit cell, to convert it to a
lattice of the desired size and distance units in the simulation box.
The meaning of the <I>scale</I> argument depends on the <A HREF = "unit.html">units</A>
being used in your simulation.
</P>
<P>For unit style <I>real</I> or <I>metal</I>, the scale argument is in Angstroms.
For example, if the unit cell is a unit cube with edge length 1.0,
setting scale = 3.52 would create a cubic lattice with a spacing of
3.52 Angstroms.
</P>
<P>For unit style <I>lj</I>, the scale argument is the Lennard-Jones reduced
density, typically written as rho*. LAMMPS converts this value into
the multiplicative factor via the formula "factor^dim = rho/rho*",
where rho = N/V with V = the volume of the lattice unit cell and N =
the number of basis atoms in the unit cell (described below), and dim
= 2 or 3 for the dimensionality of the simulation. Effectively, this
means that if LJ particles of size sigma = 1.0 are used in the
simulation, the lattice of particles will be at the desired reduced
density.
</P>
<P>The <I>origin</I> option specifies how the unit cell will be shifted or
translated when mapping it into the simulation box. The x,y,z values
are fractional values (0.0 <= x,y,z < 1.0) meaning shift the lattice
by a fraction of the lattice spacing in each dimension. The meaning
of "lattice spacing" is discussed below.
</P>
<P>The <I>orient</I> option specifies how the unit cell will be rotated when
mapping it into the simulation box. The <I>dim</I> argument is one of the
3 coordinate axes in the simulation box. The other 3 arguments are
the crystallographic direction in the lattice that you want to orient
along that axis, specified as integers. E.g. "orient x 2 1 0" means
the x-axis in the simulation box will be the [210] lattice
direction. The 3 lattice directions you specify must be mutually
orthogonal and obey the right-hand rule, i.e. (X cross Y) points in
the Z direction.
</P>
<HR>
<P>Several LAMMPS commands have the option to use distance units that are
inferred from "lattice spacings" in the x,y,z directions. E.g. the
<A HREF = "region.html">region</A> command can create a block of size 10x20x20,
where 10 means 10 lattice spacings in the x direction.
</P>
<P>These lattice spacings are computed by LAMMPS in the following way. A
unit cell of the lattice is mapped into the simulation box (scaled,
shifted, rotated), so that it now has (perhaps) a modified shape and
orientation. The lattice spacing in X is defined as the difference
between the min/max extent of the x coordinates of the 8 corner points
of the modified unit cell. Similarly, the Y and Z lattice spacings
are defined as the min/max of the y and z coordinates.
</P>
<P>Note that if the unit cell has axis-aligned edges (a1,a2,a3) and is
not rotated (via the <I>orient</I> keyword), then the lattice spacings in
each dimension are simply the scale factor (descibed above) multiplied
by the length of a1,a2,a3. Thus a <I>hex</I> style lattice with a scale
factor of 3.0 Angstroms, would have a lattice spacing of 3.0 in x and
3*sqrt(3.0) in y.
</P>
<P>For unit cells with a more general shape or when a rotation is
applied, the lattice spacing is less intuitive. But regardless, the
values of the computed lattice spacings are printed by LAMMPS, so
their effect in commands that use the spacings should be decipherable.
</P>
<HR>
<P>The command "lattice none" can be used to turn off a previous lattice
definition. Any command that attempts to use the lattice directly
(<A HREF = "create_atoms.html">create_atoms</A>) or associated lattice spacings will
then generate an error. No additional arguments need be used with
"lattice none".
</P>
<HR>
<P><B>Restrictions:</B>
</P>
<P>The <I>a1,a2,a3,basis</I> keywords can only be used with style <I>user</I>.
</P>
<P>For lattices oriented at an angle or with a non-orthognal unit cell,
care must be taken when using the <A HREF = "region.html">region</A> and
<A HREF = "create_atoms.html">create_atoms</A> commands to create a periodic system.
If the box size is not chosen appropriately, the system may not
actually be periodic, and atoms may overlap incorretly at the faces of
the simulation box.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "dimension.html">dimension</A>, <A HREF = "orient.html">orient</A>,
<A HREF = "origin.html">origin</A>, <A HREF = "create_atoms.html">create_atoms</A>,
<P><A HREF = "dimension.html">dimension</A>, <A HREF = "create_atoms.html">create_atoms</A>,
<A HREF = "region.html">region</A>
</P>
<P><B>Default:</B>
</P>
<PRE>lattice none
</PRE>
<P>For other lattice styles, the option defaults are origin = 0.0 0.0
0.0, orient = x 1 0 0, orient = y 0 1 0, orient = z 0 0 1, a1 = 1.0
0.0 0.0, a2 = 0.0 1.0 0.0, and a3 = 0.0 0.0 1.0.
</P>
</HTML>

207
doc/lattice.txt
View File

@ -10,58 +10,201 @@ lattice command :h3
[Syntax:]
lattice style value :pre
lattice style scale keyword values ... :pre
style = {none} or {sc} or {bcc} or {fcc} or {sq} or {sq2} or {hex} or {diamond} :ulb,l
{none} value = none
style = {none} or {sc} or {bcc} or {fcc} or {diamond} or \
{sq} or {sq2} or {hex} or {user} :ulb,l
scale = scale factor between lattice and simulation box :l
for style {none}:
scale is not specified (nor any optional args)
for all other styles:
value = reduced density (for LJ units)
value = cubic lattice constant in Angstroms (for real or metal units) :pre
scale = reduced density rho* (for LJ units)
scale = lattice constant in Angstroms (for real or metal units) :pre
zero or more keyword/value pairs may be appended :l
keyword = {origin} or {orient} or {a1} or {a2} or {a3} or {basis} :l
{origin} values = x y z
x,y,z = fractions of a unit cell (0 <= x,y,z < 1)
{orient} values = dim i j k
dim = {x} or {y} or {z}
i,j,k = integer lattice directions
{a1},{a2},{a3} values = x y z
x,y,z = primitive vector components that define unit cell
{basis} values = x y z
x,y,z = fractional coords of a basis atom (0 <= x,y,z < 1) :pre
:ule
[Examples:]
lattice fcc 3.52
lattice hex 0.85
lattice sq 0.8 origin 0.0 0.5 0.0 orient x 1 1 0 orient y -1 1 0
lattice user 3.52 a1 1.0 0.0 0.0 a2 0.5 1.0 0.0 a3 0.0 0.0 0.5 &
basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
lattice none :pre
[Description:]
Define a lattice type and lattice constant. This is required before
using a commands that (optionally) use the lattice, such as
"create_atoms"_create_atoms.html or "region"_region.html. The lattice
type must be consistent with the dimension of the simulation - see the
"dimension"_dimension.html command. Styles {sc} or {bcc} or {fcc} or
{diamond} are for 3d problems. Styles {sq} or {sq2} or {hex} are for
2d problems. Lattices of style {fcc}, {bcc}, {hex}, or {diamond} are
described in any solid-state physics text. A {sc} lattice is simple
cubic, with atoms at the corners of a cube. A {sq} lattice is square
with atoms at the corners of a square. A {sq2} lattice is a {sq}
lattice with an additional atom at the center of the square.
Define a lattice for use by other commands. In LAMMPS, a lattice is
simply a set of points in space, determined by a unit cell with basis
atoms, that is replicated infinitely in all dimensions. The arguments
of the lattice command can be used to define a wide variety of
crystallographic lattices.
For unit style {real} or {metal}, the specified value is the cubic
lattice constant in Angstroms. For unit style {lj}, the value is the
reduced density (rho*) which LAMMPS converts into a cubic lattice
constant. For 3d problems, the relationship "rho* = rho sigma^3" is
used for the conversion, where rho = N/V with V = the volume of the
cubic cell and N = 4 for {fcc}, 2 for {bcc}, 1 for {sc}, and 8 for
{diamond} lattices. For 2d problems, the relationship "rho* = rho
sigma^2" is used for the conversion, where N = 2 for {sq2} or {hex}
and 1 for {sq}. In the hex case, the unit cell is actually
rectangular; it is extended by a factor of sqrt(3) in the y-dimension.
A lattice is used by LAMMPS in two ways. First, the
"create_atoms"_create_atoms.hmtl command creates atoms on the lattice
points inside the simulation box. Note that the
"create_atoms"_create_atoms.html command allows different atom types
to be assigned to different basis atoms of the lattice. Second, the
lattice spacing in the x,y,z dimensions implied by the lattice, can be
used by other commands as distance units (e.g. "region"_region.html
and "velocity"_velocity.html), which are often convenient when the
underlying problem geometry is atoms on a lattice.
The command "lattice none" can be used to turn off the lattice
setting. Any command that attempts to use a lattice constant will
then generate an error.
The lattice style must be consistent with the dimension of the
simulation - see the "dimension"_dimension.html command. Styles {sc}
or {bcc} or {fcc} or {diamond} are for 3d problems. Styles {sq} or
{sq2} or {hex} are for 2d problems. Style {user} can be used for
either 2d or 3d problems.
[Restrictions:] none
A lattice consists of a unit cell, a set of basis atoms within that
cell, and a set of transformation parameters (scale, origin, orient)
that map the unit cell into the simulation box. The vectors a1,a2,a3
are the edge vectors of the unit cell. This is the nomenclature for
"primitive" vectors in solid-state crytallography, but in LAMMPS the
unit cell they determine does not have to be a "primitive cell" of
minimum volume.
:line
Lattices of style {sc}, {fcc}, {bcc}, and {diamond} are 3d lattices
that define a cubic unit cell with edge length = 1.0. This means a1 =
1.0 0.0 0.0, a2 = 0.0 1.0 0.0, and a3 = 0.0 0.0 1.0. The placement of
the basis atoms within the unit cell are described in any solid-state
physics text. A {sc} lattice has 1 basis atom at the
lower-left-bottom corner of the cube. A {bcc} lattice has 2 basis
atoms, one at the corner and one at the center of the cube. A {fcc}
lattice has 4 basis atoms, one at the corner and 3 at the cube face
centers. A {diamond} lattice has 8 basis atoms.
Lattices of style {sq} and {sq2} are 2d lattices that define a square
unit cell with edge length = 1.0. This means a1 = 1.0 0.0 0.0 and a2
= 0.0 1.0 0.0. A {sq} lattice has 1 basis atom at the lower-left
corner of the square. A {sq2} lattice has 2 basis atoms, one at the
corner and one at the center of the square. A {hex} style is also a
2d lattice, but the unit cell is rectangular, with a1 = 1.0 0.0 0.0
and a2 = 0.0 sqrt(3.0) 0.0. It has 2 basis atoms, one at the corner
and one at the center of the rectangle.
A lattice of style {user} allows you to specify a1, a2, a3, and a list
of basis atoms to put in the unit cell. By default, a1,a2,a3 are 3
orthogonal unit vectors (edges of a unit cube). But you can specify
them to be of any length and non-orthogonal to each other, so that
they describe a tilted parallelepiped. Via the {basis} keyword you
add atoms, one at a time, to the unit cell. Its arguments are
fractional coordinates (0.0 <= x,y,z < 1.0), so that a value of 0.5
means a position half-way across the unit cell in that dimension.
:line
This sub-section discusses the arguments that determine how the
idealized unit cell is transformed into a lattice of points within the
simulation box with desired spacings.
The {scale} argument determines how the size of the unit cell will be
scaled when mapping it into the simulation box. I.e. it determines a
multiplicative factor to apply to the unit cell, to convert it to a
lattice of the desired size and distance units in the simulation box.
The meaning of the {scale} argument depends on the "units"_unit.html
being used in your simulation.
For unit style {real} or {metal}, the scale argument is in Angstroms.
For example, if the unit cell is a unit cube with edge length 1.0,
setting scale = 3.52 would create a cubic lattice with a spacing of
3.52 Angstroms.
For unit style {lj}, the scale argument is the Lennard-Jones reduced
density, typically written as rho*. LAMMPS converts this value into
the multiplicative factor via the formula "factor^dim = rho/rho*",
where rho = N/V with V = the volume of the lattice unit cell and N =
the number of basis atoms in the unit cell (described below), and dim
= 2 or 3 for the dimensionality of the simulation. Effectively, this
means that if LJ particles of size sigma = 1.0 are used in the
simulation, the lattice of particles will be at the desired reduced
density.
The {origin} option specifies how the unit cell will be shifted or
translated when mapping it into the simulation box. The x,y,z values
are fractional values (0.0 <= x,y,z < 1.0) meaning shift the lattice
by a fraction of the lattice spacing in each dimension. The meaning
of "lattice spacing" is discussed below.
The {orient} option specifies how the unit cell will be rotated when
mapping it into the simulation box. The {dim} argument is one of the
3 coordinate axes in the simulation box. The other 3 arguments are
the crystallographic direction in the lattice that you want to orient
along that axis, specified as integers. E.g. "orient x 2 1 0" means
the x-axis in the simulation box will be the \[210\] lattice
direction. The 3 lattice directions you specify must be mutually
orthogonal and obey the right-hand rule, i.e. (X cross Y) points in
the Z direction.
:line
Several LAMMPS commands have the option to use distance units that are
inferred from "lattice spacings" in the x,y,z directions. E.g. the
"region"_region.html command can create a block of size 10x20x20,
where 10 means 10 lattice spacings in the x direction.
These lattice spacings are computed by LAMMPS in the following way. A
unit cell of the lattice is mapped into the simulation box (scaled,
shifted, rotated), so that it now has (perhaps) a modified shape and
orientation. The lattice spacing in X is defined as the difference
between the min/max extent of the x coordinates of the 8 corner points
of the modified unit cell. Similarly, the Y and Z lattice spacings
are defined as the min/max of the y and z coordinates.
Note that if the unit cell has axis-aligned edges (a1,a2,a3) and is
not rotated (via the {orient} keyword), then the lattice spacings in
each dimension are simply the scale factor (descibed above) multiplied
by the length of a1,a2,a3. Thus a {hex} style lattice with a scale
factor of 3.0 Angstroms, would have a lattice spacing of 3.0 in x and
3*sqrt(3.0) in y.
For unit cells with a more general shape or when a rotation is
applied, the lattice spacing is less intuitive. But regardless, the
values of the computed lattice spacings are printed by LAMMPS, so
their effect in commands that use the spacings should be decipherable.
:line
The command "lattice none" can be used to turn off a previous lattice
definition. Any command that attempts to use the lattice directly
("create_atoms"_create_atoms.html) or associated lattice spacings will
then generate an error. No additional arguments need be used with
"lattice none".
:line
[Restrictions:]
The {a1,a2,a3,basis} keywords can only be used with style {user}.
For lattices oriented at an angle or with a non-orthognal unit cell,
care must be taken when using the "region"_region.html and
"create_atoms"_create_atoms.html commands to create a periodic system.
If the box size is not chosen appropriately, the system may not
actually be periodic, and atoms may overlap incorretly at the faces of
the simulation box.
[Related commands:]
"dimension"_dimension.html, "orient"_orient.html,
"origin"_origin.html, "create_atoms"_create_atoms.html,
"dimension"_dimension.html, "create_atoms"_create_atoms.html,
"region"_region.html
[Default:]
lattice none :pre
For other lattice styles, the option defaults are origin = 0.0 0.0
0.0, orient = x 1 0 0, orient = y 0 1 0, orient = z 0 0 1, a1 = 1.0
0.0 0.0, a2 = 0.0 1.0 0.0, and a3 = 0.0 0.0 1.0.

5
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@ -97,8 +97,9 @@ for coordinates (c1,c2) and velocities (vlo,vhi) defined for the
<I>ramp</I> style. A <I>box</I> value selects standard distance units as
defined by the <A HREF = "units.html">units</A> command, e.g. Angstroms for units =
real or metal. A <I>lattice</I> value means the distance units are in
cubic lattice spacings; e.g. lattice spacings / tau. The
<A HREF = "lattice.html">lattice</A> command must first be used to define a lattice.
lattice spacings; e.g. velocity = lattice spacings / tau. The
<A HREF = "lattice.html">lattice</A> command must have been previously used to
define the lattice spacing.
</P>
<P>LAMMPS defines a temperature with ID = <I>default</I> which computes a
<I>full</I> style on the <I>all</I> group of atoms. This is the temperature

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@ -87,8 +87,9 @@ for coordinates (c1,c2) and velocities (vlo,vhi) defined for the
{ramp} style. A {box} value selects standard distance units as
defined by the "units"_units.html command, e.g. Angstroms for units =
real or metal. A {lattice} value means the distance units are in
cubic lattice spacings; e.g. lattice spacings / tau. The
"lattice"_lattice.html command must first be used to define a lattice.
lattice spacings; e.g. velocity = lattice spacings / tau. The
"lattice"_lattice.html command must have been previously used to
define the lattice spacing.
LAMMPS defines a temperature with ID = {default} which computes a
{full} style on the {all} group of atoms. This is the temperature