Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F96381280
bond_harmonic_shift_cut.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
Thu, Dec 26, 04:53
Size
2 KB
Mime Type
text/html
Expires
Sat, Dec 28, 04:53 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
23176340
Attached To
rLAMMPS lammps
bond_harmonic_shift_cut.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 harmonic/shift/cut command
</H3>
<H3>bond_style harmonic/shift/cut/omp command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>bond_style harmonic/shift/cut
</PRE>
<P><B>Examples:</B>
</P>
<PRE>bond_style harmonic/shift/cut
bond_coeff 5 10.0 0.5 1.0
</PRE>
<P><B>Description:</B>
</P>
<P>The <I>harmonic/shift/cut</I> bond style is a shifted harmonic bond that
uses the potential
</P>
<CENTER><IMG SRC = "Eqs/bond_harmonic_shift_cut.jpg">
</CENTER>
<P>where r0 is the equilibrium bond distance, and rc the critical distance.
The bond potential is zero for distances r > rc. The potential is -Umin
at r0 and zero at rc. The spring constant is k = Umin / [ 2 (r0-rc)^2].
</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>Umin (energy)
<LI>r0 (distance)
<LI>rc (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
USER-MISC package. 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>,
<A HREF = "bond_harmonic.html">bond_harmonic</A>,
<A HREF = "bond_harmonicshift.html">bond_harmonicshift</A>
</P>
<P><B>Default:</B> none
</P>
</HTML>
Event Timeline
Log In to Comment