forked from lijiext/lammps
126 lines
4.1 KiB
HTML
126 lines
4.1 KiB
HTML
<HTML>
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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>angle_style class2 command
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</H3>
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<H3>angle_style class2/omp command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>angle_style class2
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</PRE>
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<P><B>Examples:</B>
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</P>
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<PRE>angle_style class2
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angle_coeff * 75.0
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angle_coeff 1 bb 10.5872 1.0119 1.5228
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angle_coeff * ba 3.6551 24.895 1.0119 1.5228
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>The <I>class2</I> angle style uses the potential
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</P>
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<CENTER><IMG SRC = "Eqs/angle_class2.jpg">
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</CENTER>
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<P>where Ea is the angle term, Ebb is a bond-bond term, and Eba is a
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bond-angle term. Theta0 is the equilibrium angle and r1 and r2 are
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the equilibrium bond lengths.
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</P>
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<P>See <A HREF = "#Sun">(Sun)</A> for a description of the COMPASS class2 force field.
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</P>
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<P>Coefficients for the Ea, Ebb, and Eba formulas must be defined for
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each angle type via the <A HREF = "angle_coeff.html">angle_coeff</A> command as in
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the example 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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<P>These are the 4 coefficients for the Ea formula:
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</P>
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<UL><LI>theta0 (degrees)
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<LI>K2 (energy/radian^2)
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<LI>K3 (energy/radian^3)
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<LI>K4 (energy/radian^4)
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</UL>
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<P>Theta0 is specified in degrees, but LAMMPS converts it to radians
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internally; hence the units of the various K are in per-radian.
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</P>
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<P>For the Ebb formula, each line in a <A HREF = "angle_coeff.html">angle_coeff</A>
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command in the input script lists 4 coefficients, the first of which
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is "bb" to indicate they are BondBond coefficients. In a data file,
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these coefficients should be listed under a "BondBond Coeffs" heading
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and you must leave out the "bb", i.e. only list 3 coefficients after
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the angle type.
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</P>
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<UL><LI>bb
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<LI>M (energy/distance^2)
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<LI>r1 (distance)
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<LI>r2 (distance)
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</UL>
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<P>For the Eba formula, each line in a <A HREF = "angle_coeff.html">angle_coeff</A>
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command in the input script lists 5 coefficients, the first of which
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is "ba" to indicate they are BondAngle coefficients. In a data file,
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these coefficients should be listed under a "BondAngle Coeffs" heading
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and you must leave out the "ba", i.e. only list 4 coefficients after
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the angle type.
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</P>
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<UL><LI>ba
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<LI>N1 (energy/distance^2)
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<LI>N2 (energy/distance^2)
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<LI>r1 (distance)
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<LI>r2 (distance)
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</UL>
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<P>The theta0 value in the Eba formula is not specified, since it is the
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same value from the Ea formula.
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</P>
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<HR>
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<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally
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the same as the corresponding style without the suffix. They have
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been optimized to run faster, depending on your available hardware, as
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discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A> of the
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manual. The accelerated styles take the same arguments and should
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produce the same results, except for round-off and precision issues.
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</P>
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<P>These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
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packages, respectively. They are only enabled if LAMMPS was built with
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those packages. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
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section for more info.
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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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by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
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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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</P>
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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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</P>
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<HR>
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<P><B>Restrictions:</B>
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</P>
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<P>This angle style can only be used if LAMMPS was built with the CLASS2
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package. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
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for more info on packages.
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</P>
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "angle_coeff.html">angle_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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<HR>
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<A NAME = "Sun"></A>
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<P><B>(Sun)</B> Sun, J Phys Chem B 102, 7338-7364 (1998).
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</P>
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</HTML>
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