forked from lijiext/lammps
114 lines
3.7 KiB
HTML
114 lines
3.7 KiB
HTML
<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>pair_style morse command
|
|
</H3>
|
|
<H3>pair_style morse/cuda command
|
|
</H3>
|
|
<H3>pair_style morse/gpu command
|
|
</H3>
|
|
<H3>pair_style morse/omp command
|
|
</H3>
|
|
<H3>pair_style morse/opt command
|
|
</H3>
|
|
<P><B>Syntax:</B>
|
|
</P>
|
|
<PRE>pair_style morse cutoff
|
|
</PRE>
|
|
<UL><LI>cutoff = global cutoff for Morse interactions (distance units)
|
|
</UL>
|
|
<P><B>Examples:</B>
|
|
</P>
|
|
<PRE>pair_style morse 2.5
|
|
pair_coeff * * 100.0 2.0 1.5
|
|
pair_coeff 1 1 100.0 2.0 1.5 3.0
|
|
</PRE>
|
|
<P><B>Description:</B>
|
|
</P>
|
|
<P>Style <I>morse</I> computes pairwise interactions with the formula
|
|
</P>
|
|
<CENTER><IMG SRC = "Eqs/pair_morse.jpg">
|
|
</CENTER>
|
|
<P>Rc is the cutoff.
|
|
</P>
|
|
<P>The following coefficients must be defined for each pair of atoms
|
|
types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
|
|
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>D0 (energy units)
|
|
<LI>alpha (1/distance units)
|
|
<LI>r0 (distance units)
|
|
<LI>cutoff (distance units)
|
|
</UL>
|
|
<P>The last coefficient is optional. If not specified, the global morse
|
|
cutoff is used.
|
|
</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>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
|
</P>
|
|
<P>None of these pair styles support mixing. Thus, coefficients for all
|
|
I,J pairs must be specified explicitly.
|
|
</P>
|
|
<P>All of these pair styles support the <A HREF = "pair_modify.html">pair_modify</A>
|
|
shift option for the energy of the pair interaction.
|
|
</P>
|
|
<P>The <A HREF = "pair_modify.html">pair_modify</A> table options is not relevant for
|
|
the Morse pair styles.
|
|
</P>
|
|
<P>None of these pair styles support the <A HREF = "pair_modify.html">pair_modify</A>
|
|
tail option for adding long-range tail corrections to energy and
|
|
pressure.
|
|
</P>
|
|
<P>All of these pair styles write their information to <A HREF = "restart.html">binary restart
|
|
files</A>, so pair_style and pair_coeff commands do not need
|
|
to be specified in an input script that reads a restart file.
|
|
</P>
|
|
<P>These pair styles can only be used via the <I>pair</I> keyword of the
|
|
<A HREF = "run_style.html">run_style respa</A> command. They do not support the
|
|
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
|
|
</P>
|
|
<HR>
|
|
|
|
<P><B>Restrictions:</B> none
|
|
</P>
|
|
<P><B>Related commands:</B>
|
|
</P>
|
|
<P><A HREF = "pair_coeff.html">pair_coeff</A>
|
|
</P>
|
|
<P><B>Default:</B> none
|
|
</P>
|
|
</HTML>
|