forked from lijiext/lammps
89 lines
2.9 KiB
Plaintext
89 lines
2.9 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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angle_style cosine/shift/exp command :h3
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angle_style cosine/shift/exp/omp command :h3
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[Syntax:]
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angle_style cosine/shift/exp :pre
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[Examples:]
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angle_style cosine/shift/exp
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angle_coeff * 10.0 45.0 2.0 :pre
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[Description:]
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The {cosine/shift/exp} angle style uses the potential
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:c,image(Eqs/angle_cosine_shift_exp.jpg)
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where Umin, theta, and a are defined for each angle type.
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The potential is bounded between \[-Umin:0\] and the minimum is
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located at the angle theta0. The a parameter can be both positive or
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negative and is used to control the spring constant at the
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equilibrium.
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The spring constant is given by k = A exp(A) Umin / \[2 (Exp(a)-1)\].
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For a > 3, k/Umin = a/2 to better than 5% relative error. For negative
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values of the a parameter, the spring constant is essentially zero,
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and anharmonic terms takes over. The potential is furthermore well
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behaved in the limit a -> 0, where it has been implemented to linear
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order in a for a < 0.001. In this limit the potential reduces to the
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cosineshifted potential.
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The following coefficients must be defined for each angle type via the
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"angle_coeff"_angle_coeff.html command as in the example above, or in
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the data file or restart files read by the "read_data"_read_data.html
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or "read_restart"_read_restart.html commands:
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umin (energy)
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theta (angle)
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A (real number) :ul
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:line
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Styles with a {cuda}, {gpu}, {intel}, {kk}, {omp}, or {opt} 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 "Section_accelerate"_Section_accelerate.html
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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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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 "Making
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LAMMPS"_Section_start.html#start_3 section for more info.
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You can specify the accelerated styles explicitly in your input script
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by including their suffix, or you can use the "-suffix command-line
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switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
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use the "suffix"_suffix.html command in your input script.
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See "Section_accelerate"_Section_accelerate.html of the manual for
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more instructions on how to use the accelerated styles effectively.
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:line
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[Restrictions:]
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This angle style can only be used if LAMMPS was built with the
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USER-MISC package. See the "Making LAMMPS"_Section_start.html#start_3
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section for more info on packages.
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[Related commands:]
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"angle_coeff"_angle_coeff.html,
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"angle_cosineshift"_angle_cosineshift.html,
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"dihedral_cosineshift"_dihedral_cosineshift.html
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[Default:] none
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