forked from lijiext/lammps
108 lines
3.4 KiB
Plaintext
108 lines
3.4 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 lj96/cut command :h3
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pair_style lj96/cut/cuda command :h3
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pair_style lj96/cut/gpu command :h3
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pair_style lj96/cut/omp command :h3
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[Syntax:]
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pair_style lj96/cut cutoff :pre
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cutoff = global cutoff for lj96/cut interactions (distance units) :ul
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[Examples:]
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pair_style lj96/cut 2.5
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pair_coeff * * 1.0 1.0 4.0
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pair_coeff 1 1 1.0 1.0 :pre
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[Description:]
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The {lj96/cut} style compute a 9/6 Lennard-Jones potential, instead
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of the standard 12/6 potential, given by
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:c,image(Eqs/pair_lj96.jpg)
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Rc is the cutoff.
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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 LJ
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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_6 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 coefficients
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and cutoff distance for all of the lj/cut pair styles can be mixed.
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The default mix value is {geometric}. See the "pair_modify" command
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for details.
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This pair style supports the "pair_modify"_pair_modify.html shift
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option for the energy of the pair interaction.
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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 supports the "pair_modify"_pair_modify.html tail
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option for adding a long-range tail correction to the energy and
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pressure of the pair interaction.
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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 supports the use of the {inner}, {middle}, and {outer}
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keywords of the "run_style respa"_run_style.html command, meaning the
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pairwise forces can be partitioned by distance at different levels of
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the rRESPA hierarchy. See the "run_style"_run_style.html command for
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details.
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:line
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[Restrictions:] none
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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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