Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F92828962
bond_nonlinear.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
Sun, Nov 24, 00:49
Size
2 KB
Mime Type
text/html
Expires
Tue, Nov 26, 00:49 (1 d, 20 h)
Engine
blob
Format
Raw Data
Handle
22515976
Attached To
rLAMMPS lammps
bond_nonlinear.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>
bond_style nonlinear command
</H3>
<H3>
bond_style nonlinear/omp command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
bond_style nonlinear
</PRE>
<P><B>
Examples:
</B>
</P>
<PRE>
bond_style nonlinear
bond_coeff 2 100.0 1.1 1.4
</PRE>
<P><B>
Description:
</B>
</P>
<P>
The
<I>
nonlinear
</I>
bond style uses the potential
</P>
<CENTER><IMG
SRC =
"Eqs/bond_nonlinear.jpg"
>
</CENTER>
<P>
to define an anharmonic spring
<A
HREF =
"#Rector"
>
(Rector)
</A>
of equilibrium
length r0 and maximum extension lamda.
</P>
<P>
The following coefficients must be defined for each bond type via the
<A
HREF =
"bond_coeff.html"
>
bond_coeff
</A>
command as in the example above, or in
the data file or restart files read by the
<A
HREF =
"read_data.html"
>
read_data
</A>
or
<A
HREF =
"read_restart.html"
>
read_restart
</A>
commands:
</P>
<UL><LI>
epsilon (energy)
<LI>
r0 (distance)
<LI>
lamda (distance)
</UL>
<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>
Restrictions:
</B>
</P>
<P>
This bond style can only be used if LAMMPS was built with the
MOLECULE package (which it is by default). See the
<A
HREF =
"Section_start.html#start_3"
>
Making
LAMMPS
</A>
section for more info on packages.
</P>
<P><B>
Related commands:
</B>
</P>
<P><A
HREF =
"bond_coeff.html"
>
bond_coeff
</A>
,
<A
HREF =
"delete_bonds.html"
>
delete_bonds
</A>
</P>
<P><B>
Default:
</B>
none
</P>
<HR>
<A
NAME =
"Rector"
></A>
<P><B>
(Rector)
</B>
Rector, Van Swol, Henderson, Molecular Physics, 82, 1009 (1994).
</P>
</HTML>
Event Timeline
Log In to Comment