Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F91862701
fix_nve_sphere.html
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Fri, Nov 15, 06:20
Size
3 KB
Mime Type
text/html
Expires
Sun, Nov 17, 06:20 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
22335096
Attached To
rLAMMPS lammps
fix_nve_sphere.html
View Options
<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/sphere command
</H3>
<H3>
fix nve/sphere/omp command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
fix ID group-ID nve/sphere
</PRE>
<UL><LI>
ID, group-ID are documented in
<A
HREF =
"fix.html"
>
fix
</A>
command
<LI>
nve/sphere = style name of this fix command
<LI>
zero or more keyword/value pairs may be appended
<LI>
keyword =
<I>
update
</I>
<PRE>
<I>
update
</I>
value =
<I>
dipole
</I>
dipole = update orientation of dipole moment during integration
</PRE>
</UL>
<P><B>
Examples:
</B>
</P>
<PRE>
fix 1 all nve/sphere
fix 1 all nve/sphere update dipole
</PRE>
<P><B>
Description:
</B>
</P>
<P>
Perform constant NVE integration to update position, velocity, and
angular velocity for extended spherical particles in the group each
timestep. V is volume; E is energy. This creates a system trajectory
consistent with the microcanonical ensemble.
</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>
If the
<I>
update
</I>
keyword is used with the
<I>
dipole
</I>
value, then the
orientation of the dipole moment of each particle is also updated
during the time integration. This option should be used for models
where a dipole moment is assigned to particles via use of the
<A
HREF =
"atom_style.html"
>
atom_style dipole
</A>
command.
</P>
<HR>
<P>
Styles with a
<I>
cuda
</I>
,
<I>
gpu
</I>
,
<I>
omp
</I>
, or
<I>
opt
</I>
suffix are functionally
the same as the corresponding style without the suffix. They have
been optimized to run faster, depending on your available hardware,
as discussed in
<A
HREF =
"Section_accelerate.html"
>
this section
</A>
of the manual.
The accelerated styles take the same arguments and should produce the
same results, except for round-off and precision issues.
</P>
<P>
These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively. They are only enabled if LAMMPS was built with
those packages. See the
<A
HREF =
"Section_start.html#start_3"
>
Making LAMMPS
</A>
section for more info.
</P>
<P>
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the
<A
HREF =
"Section_start.html#start_6"
>
-suffix command-line
switch
</A>
when you invoke LAMMPS, or you can
use the
<A
HREF =
"suffix.html"
>
suffix
</A>
command in your input script.
</P>
<P>
See
<A
HREF =
"Section_accelerate.html"
>
this section
</A>
of the manual for more
instructions on how to use the accelerated styles effectively.
</P>
<HR>
<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 requires that atoms store torque and angular velocity (omega)
and a radius as defined by the
<A
HREF =
"atom_style.html"
>
atom_style sphere
</A>
command. If the
<I>
dipole
</I>
keyword is used, then they must also store a
dipole moment as defined by the
<A
HREF =
"atom_style.html"
>
atom_style dipole
</A>
command.
</P>
<P>
All particles in the group must be finite-size spheres. 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_asphere.html"
>
fix nve/asphere
</A>
</P>
<P><B>
Default:
</B>
none
</P>
</HTML>
Event Timeline
Log In to Comment