forked from lijiext/lammps
109 lines
3.2 KiB
Plaintext
109 lines
3.2 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,Commands_all.html)
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:line
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pair_style beck command :h3
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pair_style beck/gpu command :h3
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pair_style beck/omp command :h3
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[Syntax:]
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pair_style beck Rc :pre
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Rc = cutoff for interactions (distance units) :ul
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[Examples:]
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pair_style beck 8.0
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pair_coeff * * 399.671876712 0.0000867636112694 0.675 4.390 0.0003746
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pair_coeff 1 1 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 6.0 :pre
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[Description:]
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Style {beck} computes interactions based on the potential by
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"(Beck)"_#Beck, originally designed for simulation of Helium. It
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includes truncation at a cutoff distance Rc.
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:c,image(Eqs/pair_beck.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.
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A (energy units)
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B (energy-distance^6 units)
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a (distance units)
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alpha (1/distance units)
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beta (1/distance^6 units)
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cutoff (distance units) :ul
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The last coefficient is optional. If not specified, the global cutoff
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Rc is used.
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:line
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Styles with a {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 on the "Speed packages"_Speed_packages.html doc
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page. 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 GPU, USER-INTEL, KOKKOS,
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USER-OMP and OPT packages, respectively. They are only enabled if
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LAMMPS was built with those packages. See the "Build
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package"_Build_package.html doc page 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"_Run_options.html when you invoke LAMMPS, or you can use the
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"suffix"_suffix.html command in your input script.
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See the "Speed packages"_Speed_packages.html doc page for more
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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, coefficients must be specified.
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No default mixing rules are used.
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This pair style does not support 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 does not support the "pair_modify"_pair_modify.html
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tail option for adding long-range tail corrections.
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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:] 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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:line
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:link(Beck)
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[(Beck)] Beck, Molecular Physics, 14, 311 (1968).
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