\(\renewcommand{\AA}{\text{Å}}\)

pair_style born/gauss command

Accelerator Variant: born/gauss/omp

Syntax

pair_style born/gauss cutoff

  • born/gauss = name of the pair style

  • cutoff = global cutoff (distance units)

Examples

pair_style born/gauss 10.0
pair_coeff 1 1 8.2464e13 12.48 0.042644277 0.44 3.56

Description

Added in version 28Mar2023.

Pair style born/gauss computes pairwise interactions from a combination of a Born-Mayer repulsive term and a Gaussian attractive term according to (Bomont):

\[E = A_0 \exp \left( -\alpha r \right) - A_1 \exp\left[ -\beta \left(r - r_0 \right)^2 \right] \qquad r < r_c\]

\(r_c\) is the cutoff.

The following coefficients must be defined for each pair of atoms types via the pair_coeff command as in the examples above, or in the data file or restart files read by the read_data or read_restart commands:

  • \(A_0\) (energy units)

  • \(\alpha\) (1/distance units)

  • \(A_1\) (energy units)

  • \(\beta\) (1/(distance units)^2)

  • \(r_0\) (distance units)

  • cutoff (distance units)

The last coefficient is optional. If not specified, the global cutoff is used.

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

This pair style does not support mixing. Thus, coefficients for all I,J pairs must be specified explicitly.

This pair style supports the pair_modify shift option for the energy of the pair interaction.

The pair_modify table options are not relevant for this pair style.

This pair style does not support the pair_modify tail option for adding long-range tail corrections to energy and pressure.

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

This pair style is only enabled if LAMMPS was built with the EXTRA-PAIR package. See the Build package page for more info.

Default

none

(Bomont) Bomont, Bretonnet, J. Chem. Phys. 124, 054504 (2006)