\(\renewcommand{\AA}{\text{Å}}\)

pair_style lambda/zone/apip command

Syntax

pair_style lambda/zone/apip cutoff

  • lambda/zone/apip = style name of this pair style

  • cutoff = global cutoff (distance units)

Examples

pair_style lambda/zone/apip 12.0

Description

This pair_style calculates \(\lambda_{\text{min},i}\), which is required for fix lambda/apip. The meaning of \(\lambda_{\text{min},i}\) is documented in fix lambda/apip, as this pair_style is for use with fix lambda/apip only.

This pair_style requires only the global cutoff as argument. The remaining quantities, that are required to calculate \(\lambda_{\text{min},i}\) are extracted from fix lambda/apip and, thus, do not need to be passed to this pair_style as arguments.

Warning

The cutoff given as argument to this pair style is only relevant for the neighbor list creation. The radii, which define \(r_{\lambda,\text{hi}}\) and \(r_{\lambda,\text{lo}}\) are defined by fix lambda/apip.

The computation of \(\lambda_{\text{min},i}\) is done by this pair_style instead of by fix lambda/apip, as this computation takes time and this pair_style can be included in the load-balancing via fix atom_weight/apip.

A code example for the calculation of the switching parameter for an adaptive-precision interatomic potential (APIP) is given in the following: The adaptive-precision potential is created by combining pair_style eam/fs/apip and pair_style pace/precise/apip. The input, from which the switching parameter is calculated, is provided by pair lambda/input/csp/apip. The switching parameter is calculated by fix lambda/apip, whereas the spatial transition zone of the switching parameter is calculated by this pair style.

pair_style hybrid/overlay eam/fs/apip pace/precise/apip lambda/input/csp/apip fcc cutoff 5.0 lambda/zone/apip 12.0
pair_coeff * * eam/fs/apip Cu.eam.fs Cu
pair_coeff * * pace/precise/apip Cu_precise.yace Cu
pair_coeff * * lambda/input/csp/apip
pair_coeff * * lambda/zone/apip
fix 2 all lambda/apip 3.0 3.5 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01

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

The cutoff distance for this pair style can be mixed. The default mix value is geometric. See the “pair_modify” command for details.

This pair style does not support the pair_modify shift, table, and tail options.

This pair style writes no information to binary restart files, so pair_style and pair_coeff commands need to be specified in an input script that reads a restart file.

This pair style does not support the use of the inner, middle, and outer keywords of the run_style respa command.

Restrictions

This fix is part of the APIP package. It is only enabled if LAMMPS was built with that package. See the Build package page for more info.

Default

none