forked from lijiext/lammps
114 lines
3.7 KiB
Plaintext
114 lines
3.7 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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pair_style lj/sf command :h3
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pair_style lj/sf/omp command :h3
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[Syntax:]
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pair_style lj/sf cutoff :pre
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cutoff = global cutoff for Lennard-Jones interactions (distance units) :ul
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[Examples:]
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pair_style lj/sf 2.5
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pair_coeff * * 1.0 1.0
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pair_coeff 1 1 1.0 1.0 3.0 :pre
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[Description:]
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Style {lj/sf} computes a truncated and force-shifted LJ interaction
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(Shifted Force Lennard-Jones), so that both the potential and the
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force go continuously to zero at the cutoff "(Toxvaerd)"_#Toxvaerd:
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:c,image(Eqs/pair_lj_sf.jpg)
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The following coefficients must be defined for each pair of atoms
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types via the "pair_coeff"_pair_coeff.html 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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"read_data"_read_data.html or "read_restart"_read_restart.html
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commands, or by mixing as described below:
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epsilon (energy units)
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sigma (distance units)
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cutoff (distance units) :ul
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The last coefficient is optional. If not specified, the global
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LJ cutoff specified in the pair_style command is used.
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:line
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Styles with a {cuda}, {gpu}, {omp}, or {opt} 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 "Section_accelerate"_Section_accelerate.html 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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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 "Making LAMMPS"_Section_start.html#start_3
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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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[Mixing, shift, table, tail correction, restart, rRESPA info]:
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For atom type pairs I,J and I != J, the epsilon and sigma
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coefficients and cutoff distance for this pair style can be mixed.
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Rin is a cutoff value and is mixed like the cutoff. The
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default mix value is {geometric}. See the "pair_modify" command for
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details.
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The "pair_modify"_pair_modify.html shift option is not relevant for
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this pair style, since the pair interaction goes to 0.0 at the cutoff.
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The "pair_modify"_pair_modify.html table option is not relevant
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for this pair style.
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This pair style does not support the "pair_modify"_pair_modify.html
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tail option for adding long-range tail corrections to energy and
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pressure, since the energy of the pair interaction is smoothed to 0.0
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at the cutoff.
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This pair style writes its information to "binary restart
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files"_restart.html, 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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This pair style can only be used via the {pair} keyword of the
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"run_style respa"_run_style.html command. It does not support the
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{inner}, {middle}, {outer} keywords.
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:line
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[Restrictions:]
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This pair style is part of the USER-MISC package. It is only enabled
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if LAMMPS was built with that package. See the "Making
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LAMMPS"_Section_start.html#start_3 section for more info.
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[Related commands:]
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"pair_coeff"_pair_coeff.html
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[Default:] none
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:line
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:link(Toxvaerd)
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[(Toxvaerd)] Toxvaerd, Dyre, J Chem Phys, 134, 081102 (2011).
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