pair_style coul/cut/dielectric command

pair_style coul/long/dielectric command

pair_style lj/cut/coul/cut/dielectric command

Accelerator Variants: lj/cut/coul/cut/dielectric/omp

pair_style lj/cut/coul/debye/dielectric command

Accelerator Variants: lj/cut/coul/debye/dielectric/omp

pair_style lj/cut/coul/long/dielectric command

Accelerator Variants: lj/cut/coul/long/dielectric/omp

pair_style lj/cut/coul/msm/dielectric command

pair_style lj/long/coul/long/dielectric command

Syntax

pair_style style args
  • style = lj/cut/coul/cut/dielectric or lj/cut/coul/long/dielectric or lj/cut/coul/msm/dielectric or lj/long/coul/msm/dielectric

  • args = list of arguments for a particular style

Examples

pair_style coul/cut/dielectric 10.0
pair_coeff * *
pair_coeff 1 1 9.0

pair_style lj/cut/coul/cut/dielectric 10.0
pair_style lj/cut/coul/cut/dielectric 10.0 8.0
pair_coeff * * 100.0 3.0
pair_coeff 1 1 100.0 3.5 9.0

pair_style lj/cut/coul/long/dielectric 10.0
pair_style lj/cut/coul/long/dielectric 10.0 8.0
pair_coeff * * 100.0 3.0
pair_coeff 1 1 100.0 3.5 9.0

Used in input scripts:

examples/PACKAGES/dielectric/in.confined
examples/PACKAGES/dielectric/in.nopbc

Description

All these pair styles are derived from the corresponding pair styles without the dielectricsuffix. In addition to computing atom forces and energies, these pair styles compute the electrical field vector at each atom, which are to be used in the fix polarize commands.

These pair styles should be used with atom_style dielectric, which uses atom charges rescaled by their local dielectric constant.

The styles lj/cut/coul/long/dielectric, lj/cut/coul/msm/dielectric, and lj/long/coul/long/dielectric should be used with their kspace style counterparts, namely, pppm/dielectric, pppm/disp/dielectric, and msm/dielectric, respectively.


Styles with a gpu, intel, kk, omp, or opt suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available hardware, as discussed on the Accelerator packages page. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues.

These accelerated styles are part of the GPU, INTEL, KOKKOS, OPENMP and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the Build package page for more info.

You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the -suffix command-line switch when you invoke LAMMPS, or you can use the suffix command in your input script.

See the Accelerator packages page for more instructions on how to use the accelerated styles effectively.


Mixing, shift, table, tail correction, restart, rRESPA info

For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff distances for this pair style can be mixed. The default mix value is geometric. See the “pair_modify” command for details.

The pair_modify table option is not relevant for this pair style.

This pair style writes its information to binary restart files, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file.

This pair style can only be used via the pair keyword of the run_style respa command. It does not support the inner, middle, outer keywords.

Restrictions

These styles are part of the DIELECTRIC package. They are only enabled if LAMMPS was built with that package. See the Build package page for more info.

Default

none