2006-09-22 00:22:34 +08:00
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<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>
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<HR>
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<H3>pair_style morse command
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</H3>
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2011-06-09 05:46:03 +08:00
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<H3>pair_style morse/cuda command
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</H3>
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2011-05-02 23:01:49 +08:00
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<H3>pair_style morse/gpu command
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</H3>
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2011-10-07 01:32:51 +08:00
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<H3>pair_style morse/omp command
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</H3>
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2007-02-10 05:40:32 +08:00
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<H3>pair_style morse/opt command
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</H3>
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2006-09-22 00:22:34 +08:00
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<P><B>Syntax:</B>
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</P>
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<PRE>pair_style morse cutoff
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</PRE>
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<UL><LI>cutoff = global cutoff for Morse interactions (distance units)
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>pair_style morse 2.5
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pair_coeff * * 100.0 2.0 1.5
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pair_coeff 1 1 100.0 2.0 1.5 3.0
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Style <I>morse</I> computes pairwise interactions with the formula
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</P>
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<CENTER><IMG SRC = "Eqs/pair_morse.jpg">
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</CENTER>
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<P>Rc is the cutoff.
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</P>
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<P>The following coefficients must be defined for each pair of atoms
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types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
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above, or in the data file or restart files read by the
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<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
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commands:
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</P>
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<UL><LI>D0 (energy units)
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<LI>alpha (1/distance units)
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<LI>r0 (distance units)
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<LI>cutoff (distance units)
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</UL>
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<P>The last coefficient is optional. If not specified, the global morse
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cutoff is used.
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</P>
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2011-05-02 23:01:49 +08:00
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<HR>
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2014-08-15 00:30:25 +08:00
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<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
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functionally the same as the corresponding style without the suffix.
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They have been optimized to run faster, depending on your available
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hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
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of the manual. The accelerated styles take the same arguments and
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should produce the same results, except for round-off and precision
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issues.
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2011-06-09 05:26:06 +08:00
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</P>
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2014-08-15 00:30:25 +08:00
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<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
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KOKKOS, USER-OMP and OPT packages, respectively. They are only
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enabled if LAMMPS was built with those packages. See the <A HREF = "Section_start.html#start_3">Making
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LAMMPS</A> section for more info.
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2011-06-09 05:26:06 +08:00
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</P>
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<P>You can specify the accelerated styles explicitly in your input script
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2012-01-28 07:39:14 +08:00
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by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
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2011-08-26 00:46:23 +08:00
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switch</A> when you invoke LAMMPS, or you can
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use the <A HREF = "suffix.html">suffix</A> command in your input script.
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2011-06-09 05:26:06 +08:00
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</P>
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2011-12-14 04:35:35 +08:00
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<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
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more instructions on how to use the accelerated styles effectively.
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2011-05-02 23:01:49 +08:00
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</P>
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2007-06-26 08:03:39 +08:00
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<HR>
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2008-01-22 02:12:34 +08:00
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<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
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2007-06-26 08:03:39 +08:00
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</P>
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2008-01-22 02:12:34 +08:00
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<P>None of these pair styles support mixing. Thus, coefficients for all
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I,J pairs must be specified explicitly.
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2007-06-26 08:03:39 +08:00
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</P>
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2008-01-22 02:12:34 +08:00
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<P>All of these pair styles support the <A HREF = "pair_modify.html">pair_modify</A>
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shift option for the energy of the pair interaction.
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2007-06-26 08:03:39 +08:00
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</P>
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<P>The <A HREF = "pair_modify.html">pair_modify</A> table options is not relevant for
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the Morse pair styles.
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2006-09-28 03:12:31 +08:00
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</P>
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2008-01-22 02:12:34 +08:00
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<P>None of these pair styles support the <A HREF = "pair_modify.html">pair_modify</A>
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tail option for adding long-range tail corrections to energy and
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pressure.
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2007-06-26 08:03:39 +08:00
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</P>
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2008-01-22 02:12:34 +08:00
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<P>All of these pair styles write their information to <A HREF = "restart.html">binary restart
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files</A>, so pair_style and pair_coeff commands do not need
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to be specified in an input script that reads a restart file.
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2007-06-26 08:03:39 +08:00
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</P>
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2008-01-22 02:12:34 +08:00
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<P>These pair styles can only be used via the <I>pair</I> keyword of the
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<A HREF = "run_style.html">run_style respa</A> command. They do not support the
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2007-10-12 07:09:49 +08:00
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<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
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2007-10-04 08:21:14 +08:00
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</P>
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2007-06-26 08:03:39 +08:00
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<HR>
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2011-06-09 05:26:06 +08:00
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<P><B>Restrictions:</B> none
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2007-02-10 05:40:32 +08:00
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</P>
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2006-09-22 00:22:34 +08:00
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "pair_coeff.html">pair_coeff</A>
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</P>
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<P><B>Default:</B> none
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</P>
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</HTML>
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