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Mon, Dec 2, 14:25
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rLAMMPS lammps
fix_nve_sphere.html
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<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 finite-size 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>
intel
</I>
,
<I>
kk
</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"
>
Section_accelerate
</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-INTEL,
KOKKOS, 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_7"
>
-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"
>
Section_accelerate
</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>
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