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16
doc/Manual.html
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@ -194,6 +194,8 @@ it gives quick access to documentation for all LAMMPS commands.
6.20 <A HREF = "Section_howto.html#howto_20">Calculating thermal conductivity</A>
<BR>
6.21 <A HREF = "Section_howto.html#howto_21">Calculating viscosity</A>
<BR>
6.22 <A HREF = "Section_howto.html#howto_22">Body particles</A>
<BR></UL>
<LI><A HREF = "Section_example.html">Example problems</A>
@ -233,19 +235,17 @@ it gives quick access to documentation for all LAMMPS commands.
<BR></UL>
<LI><A HREF = "Section_python.html">Python interface</A>
<UL> 11.1 <A HREF = "Section_python.html#py_1">Extending Python with a serial version of LAMMPS</A>
<UL> 11.1 <A HREF = "Section_python.html#py_1">Building LAMMPS as a shared library</A>
<BR>
11.2 <A HREF = "Section_python.html#py_2">Creating a shared MPI library</A>
11.2 <A HREF = "Section_python.html#py_2">Installing the Python wrapper into Python</A>
<BR>
11.3 <A HREF = "Section_python.html#py_3">Extending Python with a parallel version of LAMMPS</A>
11.3 <A HREF = "Section_python.html#py_3">Extending Python with MPI to run in parallel</A>
<BR>
11.4 <A HREF = "Section_python.html#py_4">Extending Python with MPI</A>
11.4 <A HREF = "Section_python.html#py_4">Testing the Python-LAMMPS interface</A>
<BR>
11.5 <A HREF = "Section_python.html#py_5">Testing the Python-LAMMPS interface</A>
11.5 <A HREF = "Section_python.html#py_5">Using LAMMPS from Python</A>
<BR>
11.6 <A HREF = "Section_python.html#py_6">Using LAMMPS from Python</A>
<BR>
11.7 <A HREF = "Section_python.html#py_7">Example Python scripts that use LAMMPS</A>
11.6 <A HREF = "Section_python.html#py_6">Example Python scripts that use LAMMPS</A>
<BR></UL>
<LI><A HREF = "Section_errors.html">Errors</A>

18
doc/Manual.txt
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@ -133,7 +133,8 @@ it gives quick access to documentation for all LAMMPS commands.
6.18 "Elastic constants"_howto_18 :b
6.19 "Library interface to LAMMPS"_howto_19 :b
6.20 "Calculating thermal conductivity"_howto_20 :b
6.21 "Calculating viscosity"_howto_21 :ule,b
6.21 "Calculating viscosity"_howto_21 :b
6.22 "Body particles"_howto_22 :ule,b
"Example problems"_Section_example.html :l
"Performance & scalability"_Section_perf.html :l
"Additional tools"_Section_tools.html :l
@ -153,13 +154,12 @@ it gives quick access to documentation for all LAMMPS commands.
10.13 "Variable options"_mod_13 :b
10.14 "Submitting new features for inclusion in LAMMPS"_mod_14 :ule,b
"Python interface"_Section_python.html :l
11.1 "Extending Python with a serial version of LAMMPS"_py_1 :ulb,b
11.2 "Creating a shared MPI library"_py_2 :b
11.3 "Extending Python with a parallel version of LAMMPS"_py_3 :b
11.4 "Extending Python with MPI"_py_4 :b
11.5 "Testing the Python-LAMMPS interface"_py_5 :b
11.6 "Using LAMMPS from Python"_py_6 :b
11.7 "Example Python scripts that use LAMMPS"_py_7 :ule,b
11.1 "Building LAMMPS as a shared library"_py_1 :ulb,b
11.2 "Installing the Python wrapper into Python"_py_2 :b
11.3 "Extending Python with MPI to run in parallel"_py_3 :b
11.4 "Testing the Python-LAMMPS interface"_py_4 :b
11.5 "Using LAMMPS from Python"_py_5 :b
11.6 "Example Python scripts that use LAMMPS"_py_6 :ule,b
"Errors"_Section_errors.html :l
12.1 "Common problems"_err_1 :ulb,b
12.2 "Reporting bugs"_err_2 :b
@ -224,6 +224,7 @@ it gives quick access to documentation for all LAMMPS commands.
:link(howto_19,Section_howto.html#howto_19)
:link(howto_20,Section_howto.html#howto_20)
:link(howto_21,Section_howto.html#howto_21)
:link(howto_22,Section_howto.html#howto_22)
:link(mod_1,Section_modify.html#mod_1)
:link(mod_2,Section_modify.html#mod_2)
@ -246,7 +247,6 @@ it gives quick access to documentation for all LAMMPS commands.
:link(py_4,Section_python.html#py_4)
:link(py_5,Section_python.html#py_5)
:link(py_6,Section_python.html#py_6)
:link(py_7,Section_python.html#py_7)
:link(err_1,Section_errors.html#err_1)
:link(err_2,Section_errors.html#err_2)

5
doc/compute_angle_local.html
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@ -19,7 +19,7 @@
<LI>angle/local = style name of this compute command
<LI>zero or more keywords may be appended
<LI>one or more keywords may be appended
<LI>keyword = <I>theta</I> or <I>eng</I>
@ -37,7 +37,8 @@ compute 1 all angle/local eng theta
</P>
<P>Define a computation that calculates properties of individual angle
interactions. The number of datums generated, aggregated across all
processors, equals the number of angles in the system.
processors, equals the number of angles in the system, modified by the
group parameter as explained below.
</P>
<P>The local data stored by this command is generated by looping over all
the atoms owned on a processor and their angles. An angle will only

5
doc/compute_angle_local.txt
View File

@ -14,7 +14,7 @@ compute ID group-ID angle/local input1 input2 ... :pre
ID, group-ID are documented in "compute"_compute.html command :ulb,l
angle/local = style name of this compute command :l
zero or more keywords may be appended :l
one or more keywords may be appended :l
keyword = {theta} or {eng} :l
{theta} = tabulate angles
{eng} = tabulate angle energies :pre
@ -29,7 +29,8 @@ compute 1 all angle/local eng theta :pre
Define a computation that calculates properties of individual angle
interactions. The number of datums generated, aggregated across all
processors, equals the number of angles in the system.
processors, equals the number of angles in the system, modified by the
group parameter as explained below.
The local data stored by this command is generated by looping over all
the atoms owned on a processor and their angles. An angle will only

98
doc/compute_body_local.html Normal file
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@ -0,0 +1,98 @@
<HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
<HR>
<H3>compute body/local command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID body/local input1 input2 ...
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>body/local = style name of this compute command
<LI>one or more keywords may be appended
<LI>keyword = <I>type</I> or <I>integer</I>
<PRE> <I>type</I> = atom type of the body particle
<I>integer</I> = 1,2,3,etc = index of fields defined by body style
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 all body/local type 1 2 3
compute 1 all body/local 3 6
</PRE>
<P><B>Description:</B>
</P>
<P>Define a computation that calculates properties of individual body
sub-particles. The number of datums generated, aggregated across all
processors, equals the number of body sub-particles plus the number of
non-body particles in the system, modified by the group parameter as
explained below. See <A HREF = "Section_howto.html">Section_howto 22</A> of the
manual for an overview of using body particles.
</P>
<P>The local data stored by this command is generated by looping over all
the atoms. An atom will only be included if it is in the group. If
the atom is a body particle, then its N sub-particles will be looped
over, and it will contribute N datums to the count of datums. If it
is not a body particle, it will contribute 1 datum.
</P>
<P>For both body particles and non-body particles, the <I>type</I> keyword
will store the type of the atom.
</P>
<P>The <I>integer</I> keywords mean different things for body and non-body
particles. If the atom is not a body particle, only its <I>x</I>, <I>y</I>, <I>z</I>
coordinates can be referenced, using the <I>integer</I> keywords 1,2,3.
Note that this means that if you want to access more fields than this
for body particles, then you cannot include non-body particles in the
group.
</P>
<P>For a body particle, the <I>integer</I> keywords refer to fields calculated
by the body style for each sub-particle. The body style, as specified
by the <A HREF = "atom_style.html">atom_style body</A>, determines how many fields
exist and what they are. See the <A HREF = "body.html">body</A> doc page for
details of the different styles.
</P>
<P>Here is an example of how to output body information using the <A HREF = "dump.html">dump
local</A> command with this compute. If fields 1,2,3 for the
body sub-particles are x,y,z coordinates, then the dump file will be
formatted similar to the output of a <A HREF = "dump.html">dump atom or custom</A>
command.
</P>
<PRE>compute 1 all body/local type 1 2 3
dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_1[4]
</PRE>
<P><B>Output info:</B>
</P>
<P>This compute calculates a local vector or local array depending on the
number of keywords. The length of the vector or number of rows in the
array is the number of datums as described above. If a single keyword
is specified, a local vector is produced. If two or more keywords are
specified, a local array is produced where the number of columns = the
number of keywords. The vector or array can be accessed by any
command that uses local values from a compute as input. See <A HREF = "Section_howto.html#howto_15">this
section</A> for an overview of LAMMPS output
options.
</P>
<P>The <A HREF = "units.html">units</A> for output values depend on the body style.
</P>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "dump.html">dump local</A>
</P>
<P><B>Default:</B> none
</P>
</HTML>

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doc/compute_body_local.txt Normal file
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@ -0,0 +1,88 @@
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
compute body/local command :h3
[Syntax:]
compute ID group-ID body/local input1 input2 ... :pre
ID, group-ID are documented in "compute"_compute.html command :ulb,l
body/local = style name of this compute command :l
one or more keywords may be appended :l
keyword = {type} or {integer} :l
{type} = atom type of the body particle
{integer} = 1,2,3,etc = index of fields defined by body style :pre
:ule
[Examples:]
compute 1 all body/local type 1 2 3
compute 1 all body/local 3 6 :pre
[Description:]
Define a computation that calculates properties of individual body
sub-particles. The number of datums generated, aggregated across all
processors, equals the number of body sub-particles plus the number of
non-body particles in the system, modified by the group parameter as
explained below. See "Section_howto 22"_Section_howto.html of the
manual for an overview of using body particles.
The local data stored by this command is generated by looping over all
the atoms. An atom will only be included if it is in the group. If
the atom is a body particle, then its N sub-particles will be looped
over, and it will contribute N datums to the count of datums. If it
is not a body particle, it will contribute 1 datum.
For both body particles and non-body particles, the {type} keyword
will store the type of the atom.
The {integer} keywords mean different things for body and non-body
particles. If the atom is not a body particle, only its {x}, {y}, {z}
coordinates can be referenced, using the {integer} keywords 1,2,3.
Note that this means that if you want to access more fields than this
for body particles, then you cannot include non-body particles in the
group.
For a body particle, the {integer} keywords refer to fields calculated
by the body style for each sub-particle. The body style, as specified
by the "atom_style body"_atom_style.html, determines how many fields
exist and what they are. See the "body"_body.html doc page for
details of the different styles.
Here is an example of how to output body information using the "dump
local"_dump.html command with this compute. If fields 1,2,3 for the
body sub-particles are x,y,z coordinates, then the dump file will be
formatted similar to the output of a "dump atom or custom"_dump.html
command.
compute 1 all body/local type 1 2 3
dump 1 all local 1000 tmp.dump index c_1\[1\] c_1\[2\] c_1\[3\] c_1\[4\] :pre
[Output info:]
This compute calculates a local vector or local array depending on the
number of keywords. The length of the vector or number of rows in the
array is the number of datums as described above. If a single keyword
is specified, a local vector is produced. If two or more keywords are
specified, a local array is produced where the number of columns = the
number of keywords. The vector or array can be accessed by any
command that uses local values from a compute as input. See "this
section"_Section_howto.html#howto_15 for an overview of LAMMPS output
options.
The "units"_units.html for output values depend on the body style.
[Restrictions:] none
[Related commands:]
"dump local"_dump.html
[Default:] none

5
doc/compute_bond_local.html
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@ -19,7 +19,7 @@
<LI>bond/local = style name of this compute command
<LI>zero or more keywords may be appended
<LI>one or more keywords may be appended
<LI>keyword = <I>dist</I> or <I>eng</I>
@ -37,7 +37,8 @@ compute 1 all bond/local dist eng
</P>
<P>Define a computation that calculates properties of individual bond
interactions. The number of datums generated, aggregated across all
processors, equals the number of bonds in the system.
processors, equals the number of bonds in the system, modified
by the group parameter as explained below.
</P>
<P>The local data stored by this command is generated by looping over all
the atoms owned on a processor and their bonds. A bond will only be

5
doc/compute_bond_local.txt
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@ -14,7 +14,7 @@ compute ID group-ID bond/local input1 input2 ... :pre
ID, group-ID are documented in "compute"_compute.html command :ulb,l
bond/local = style name of this compute command :l
zero or more keywords may be appended :l
one or more keywords may be appended :l
keyword = {dist} or {eng} :l
{dist} = tabulate bond distances
{eng} = tablutate bond energies :pre
@ -29,7 +29,8 @@ compute 1 all bond/local dist eng :pre
Define a computation that calculates properties of individual bond
interactions. The number of datums generated, aggregated across all
processors, equals the number of bonds in the system.
processors, equals the number of bonds in the system, modified
by the group parameter as explained below.
The local data stored by this command is generated by looping over all
the atoms owned on a processor and their bonds. A bond will only be

5
doc/compute_dihedral_local.html
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@ -19,7 +19,7 @@
<LI>dihedral/local = style name of this compute command
<LI>zero or more keywords may be appended
<LI>one or more keywords may be appended
<LI>keyword = <I>phi</I>
@ -35,7 +35,8 @@
</P>
<P>Define a computation that calculates properties of individual dihedral
interactions. The number of datums generated, aggregated across all
processors, equals the number of angles in the system.
processors, equals the number of angles in the system, modified by the
group parameter as explained below.
</P>
<P>The local data stored by this command is generated by looping over all
the atoms owned on a processor and their dihedrals. A dihedral will

5
doc/compute_dihedral_local.txt
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@ -14,7 +14,7 @@ compute ID group-ID dihedral/local input1 input2 ... :pre
ID, group-ID are documented in "compute"_compute.html command :ulb,l
dihedral/local = style name of this compute command :l
zero or more keywords may be appended :l
one or more keywords may be appended :l
keyword = {phi} :l
{phi} = tabulate dihedral angles :pre
:ule
@ -27,7 +27,8 @@ compute 1 all dihedral/local phi :pre
Define a computation that calculates properties of individual dihedral
interactions. The number of datums generated, aggregated across all
processors, equals the number of angles in the system.
processors, equals the number of angles in the system, modified by the
group parameter as explained below.
The local data stored by this command is generated by looping over all
the atoms owned on a processor and their dihedrals. A dihedral will

5
doc/compute_improper_local.html
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@ -19,7 +19,7 @@
<LI>improper/local = style name of this compute command
<LI>zero or more keywords may be appended
<LI>one or more keywords may be appended
<LI>keyword = <I>chi</I>
@ -35,7 +35,8 @@
</P>
<P>Define a computation that calculates properties of individual improper
interactions. The number of datums generated, aggregated across all
processors, equals the number of impropers in the system.
processors, equals the number of impropers in the system, modified by
the group parameter as explained below.
</P>
<P>The local data stored by this command is generated by looping over all
the atoms owned on a processor and their impropers. An improper will

5
doc/compute_improper_local.txt
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@ -14,7 +14,7 @@ compute ID group-ID improper/local input1 input2 ... :pre
ID, group-ID are documented in "compute"_compute.html command :ulb,l
improper/local = style name of this compute command :l
zero or more keywords may be appended :l
one or more keywords may be appended :l
keyword = {chi} :l
{chi} = tabulate improper angles :pre
:ule
@ -27,7 +27,8 @@ compute 1 all improper/local chi :pre
Define a computation that calculates properties of individual improper
interactions. The number of datums generated, aggregated across all
processors, equals the number of impropers in the system.
processors, equals the number of impropers in the system, modified by
the group parameter as explained below.
The local data stored by this command is generated by looping over all
the atoms owned on a processor and their impropers. An improper will

13
doc/compute_property_atom.html
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@ -52,7 +52,7 @@
omegax,omegay,omegaz = angular velocity of extended particle
angmomx,angmomy,angmomz = angular momentum of extended particle
shapex,shapey,shapez = 3 diameters of aspherical particle
quatw,quati,quatj,quatk = quaternion components for aspherical particles
quatw,quati,quatj,quatk = quaternion components for aspherical or body particles
tqx,tqy,tqz = torque on extended particles
spin = electron spin
eradius = electron radius
@ -94,11 +94,12 @@ quantities that are not defined for a particular particle in the group
directly via the <A HREF = "dump.html">dump custom</A> command, are as follows.
</P>
<P><I>Shapex</I>, <I>shapey</I>, and <I>shapez</I> are defined for ellipsoidal particles
and define the 3d shape of each particle. <I>Quatw</I>, <I>quati</I>, <I>quatj</I>,
and <I>quatk</I> are also defined for ellipsoidal particles and store the
4-vector quaternion representing the orientation of each particle.
See the <A HREF = "set.html">set</A> command for an explanation of the quaternion
vector.
and define the 3d shape of each particle.
</P>
<P><I>Quatw</I>, <I>quati</I>, <I>quatj</I>, and <I>quatk</I> are defined for ellipsoidal
particles and body particles and store the 4-vector quaternion
representing the orientation of each particle. See the <A HREF = "set.html">set</A>
command for an explanation of the quaternion vector.
</P>
<P><I>End1x</I>, <I>end1y</I>, <I>end1z</I>, <I>end2x</I>, <I>end2y</I>, <I>end2z</I>, are defined for
line segment particles and define the end points of each line segment.

13
doc/compute_property_atom.txt
View File

@ -45,7 +45,7 @@ input = one or more atom attributes :l
omegax,omegay,omegaz = angular velocity of extended particle
angmomx,angmomy,angmomz = angular momentum of extended particle
shapex,shapey,shapez = 3 diameters of aspherical particle
quatw,quati,quatj,quatk = quaternion components for aspherical particles
quatw,quati,quatj,quatk = quaternion components for aspherical or body particles
tqx,tqy,tqz = torque on extended particles
spin = electron spin
eradius = electron radius
@ -86,11 +86,12 @@ The additional quantities only accessible via this command, and not
directly via the "dump custom"_dump.html command, are as follows.
{Shapex}, {shapey}, and {shapez} are defined for ellipsoidal particles
and define the 3d shape of each particle. {Quatw}, {quati}, {quatj},
and {quatk} are also defined for ellipsoidal particles and store the
4-vector quaternion representing the orientation of each particle.
See the "set"_set.html command for an explanation of the quaternion
vector.
and define the 3d shape of each particle.
{Quatw}, {quati}, {quatj}, and {quatk} are defined for ellipsoidal
particles and body particles and store the 4-vector quaternion
representing the orientation of each particle. See the "set"_set.html
command for an explanation of the quaternion vector.
{End1x}, {end1y}, {end1z}, {end2x}, {end2y}, {end2z}, are defined for
line segment particles and define the end points of each line segment.

4
doc/dump.html
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@ -154,8 +154,8 @@ LAMMPS <A HREF = "Section_tools.html">post-processing tools</A>, including
<A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A>, work with this
format, as does the <A HREF = "rerun.html">rerun</A> command.
</P>
<P>For post-processing purposes the <I>atom</I> and <I>custom</I> text files are
self-describing in the following sense.
<P>For post-processing purposes the <I>atom</I>, <I>local</I>, and <I>custom</I> text
files are self-describing in the following sense.
</P>
<P>The dimensions of the simulation box are included in each snapshot.
For an orthogonal simulation box this information is is formatted as:

4
doc/dump.txt
View File

@ -142,8 +142,8 @@ LAMMPS "post-processing tools"_Section_tools.html, including
"Pizza.py"_http://www.sandia.gov/~sjplimp/pizza.html, work with this
format, as does the "rerun"_rerun.html command.
For post-processing purposes the {atom} and {custom} text files are
self-describing in the following sense.
For post-processing purposes the {atom}, {local}, and {custom} text
files are self-describing in the following sense.
The dimensions of the simulation box are included in each snapshot.
For an orthogonal simulation box this information is is formatted as:

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@ -0,0 +1,67 @@
<HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
<HR>
<H3>fix nve/body command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>fix ID group-ID nve/body
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>nve/body = style name of this fix command
</UL>
<P><B>Examples:</B>
</P>
<PRE>fix 1 all nve/body
</PRE>
<P><B>Description:</B>
</P>
<P>Perform constant NVE integration to update position, velocity,
orientation, and angular velocity for body particles in the group each
timestep. V is volume; E is energy. This creates a system trajectory
consistent with the microcanonical ensemble. See <A HREF = "Section_howto.html">Section_howto
22</A> of the manual for an overview of using body
particles.
</P>
<P>This fix differs from the <A HREF = "fix_nve.html">fix nve</A> command, which
assumes point particles and only updates their position and velocity.
</P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P>
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
are relevant to this fix. No global or per-atom quantities are stored
by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
commands</A>. No parameter of this fix can
be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
</P>
<P><B>Restrictions:</B>
</P>
<P>This fix is part of the BODY package. It is only enabled if LAMMPS
was built with that package. See the <A HREF = "Section_start.html#start_3">Making
LAMMPS</A> section for more info.
</P>
<P>This fix requires that atoms store torque and angular momementum and a
quaternion as defined by the <A HREF = "atom_style.html">atom_style body</A>
command.
</P>
<P>All particles in the group must be body particles. They cannot be
point particles.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nve_sphere.html">fix nve/sphere</A>, <A HREF = "fix_nve_asphere.html">fix
nve/asphere</A>
</P>
<P><B>Default:</B> none
</P>
</HTML>

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doc/fix_nve_body.txt Executable file
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@ -0,0 +1,62 @@
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
fix nve/body command :h3
[Syntax:]
fix ID group-ID nve/body :pre
ID, group-ID are documented in "fix"_fix.html command
nve/body = style name of this fix command :ul
[Examples:]
fix 1 all nve/body :pre
[Description:]
Perform constant NVE integration to update position, velocity,
orientation, and angular velocity for body particles in the group each
timestep. V is volume; E is energy. This creates a system trajectory
consistent with the microcanonical ensemble. See "Section_howto
22"_Section_howto.html of the manual for an overview of using body
particles.
This fix differs from the "fix nve"_fix_nve.html command, which
assumes point particles and only updates their position and velocity.
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart
files"_restart.html. None of the "fix_modify"_fix_modify.html options
are relevant to this fix. No global or per-atom quantities are stored
by this fix for access by various "output
commands"_Section_howto.html#howto_15. No parameter of this fix can
be used with the {start/stop} keywords of the "run"_run.html command.
This fix is not invoked during "energy minimization"_minimize.html.
[Restrictions:]
This fix is part of the BODY package. It is only enabled if LAMMPS
was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
This fix requires that atoms store torque and angular momementum and a
quaternion as defined by the "atom_style body"_atom_style.html
command.
All particles in the group must be body particles. They cannot be
point particles.
[Related commands:]
"fix nve"_fix_nve.html, "fix nve/sphere"_fix_nve_sphere.html, "fix
nve/asphere"_fix_nve_asphere.html
[Default:] none

4
doc/fix_nve_line.html
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@ -27,7 +27,9 @@
<P>Perform constant NVE integration to update position, velocity,
orientation, and angular velocity for line segment particles in the
group each timestep. V is volume; E is energy. This creates a system
trajectory consistent with the microcanonical ensemble.
trajectory consistent with the microcanonical ensemble. See
<A HREF = "Section_howto.html">Section_howto 14</A> of the manual for an overview of
using line segment particles.
</P>
<P>This fix differs from the <A HREF = "fix_nve.html">fix nve</A> command, which
assumes point particles and only updates their position and velocity.

4
doc/fix_nve_line.txt
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@ -24,7 +24,9 @@ fix 1 all nve/line :pre
Perform constant NVE integration to update position, velocity,
orientation, and angular velocity for line segment particles in the
group each timestep. V is volume; E is energy. This creates a system
trajectory consistent with the microcanonical ensemble.
trajectory consistent with the microcanonical ensemble. See
"Section_howto 14"_Section_howto.html of the manual for an overview of
using line segment particles.
This fix differs from the "fix nve"_fix_nve.html command, which
assumes point particles and only updates their position and velocity.

4
doc/fix_nve_tri.html
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@ -27,7 +27,9 @@
<P>Perform constant NVE integration to update position, velocity,
orientation, and angular momentum for triangular particles in the
group each timestep. V is volume; E is energy. This creates a system
trajectory consistent with the microcanonical ensemble.
trajectory consistent with the microcanonical ensemble. See
<A HREF = "Section_howto.html">Section_howto 14</A> of the manual for an overview of
using triangular particles.
</P>
<P>This fix differs from the <A HREF = "fix_nve.html">fix nve</A> command, which
assumes point particles and only updates their position and velocity.

4
doc/fix_nve_tri.txt
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@ -24,7 +24,9 @@ fix 1 all nve/tri :pre
Perform constant NVE integration to update position, velocity,
orientation, and angular momentum for triangular particles in the
group each timestep. V is volume; E is energy. This creates a system
trajectory consistent with the microcanonical ensemble.
trajectory consistent with the microcanonical ensemble. See
"Section_howto 14"_Section_howto.html of the manual for an overview of
using triangular particles.
This fix differs from the "fix nve"_fix_nve.html command, which
assumes point particles and only updates their position and velocity.