pair_style quip command

Syntax

pair_style quip

Examples

pair_style      quip
pair_coeff      * * gap_example.xml "Potential xml_label=GAP_2014_5_8_60_17_10_38_466" 14
pair_coeff      * * sw_example.xml "IP SW" 14

Description

Style quip provides an interface for calling potential routines from the QUIP package. QUIP is built separately, and then linked to LAMMPS. The most recent version of the QUIP package can be downloaded from GitHub: https://github.com/libAtoms/QUIP. The interface is chiefly intended to be used to run Gaussian Approximation Potentials (GAP), which are described in the following publications: (Bartok et al) and (PhD thesis of Bartok).

Only a single pair_coeff command is used with the quip style that specifies a QUIP potential file containing the parameters of the potential for all needed elements in XML format. This is followed by a QUIP initialization string. Finally, the QUIP elements are mapped to LAMMPS atom types by specifying N atomic numbers, where N is the number of LAMMPS atom types:

  • QUIP filename
  • QUIP initialization string
  • N atomic numbers = mapping of QUIP elements to atom types

See the pair_coeff doc page for alternate ways to specify the path for the potential file.

A QUIP potential is fully specified by the filename which contains the parameters of the potential in XML format, the initialization string, and the map of atomic numbers.

GAP potentials can be obtained from the Data repository section of http://www.libatoms.org, where the appropriate initialization strings are also advised. The list of atomic numbers must be matched to the LAMMPS atom types specified in the LAMMPS data file or elsewhere.

Two examples input scripts are provided in the examples/USER/quip directory.

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

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

This pair style does not write its information to binary restart files, since it is stored in potential files. Thus, you need to re-specify the pair_style and pair_coeff commands 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 part of the USER-QUIP package. It is only enabled if LAMMPS was built with that package. See the Making LAMMPS section for more info.

QUIP potentials are parametrized in electron-volts and Angstroms and therefore should be used with LAMMPS metal units.

QUIP potentials are generally not designed to work with the scaling factors set by the special_bonds command. The recommended setting in molecular systems is to include all interactions, i.e. to use special_bonds lj/coul 1.0 1.0 1.0. Scaling factors > 0.0 will be ignored and treated as 1.0. The only exception to this rule is if you know that your QUIP potential needs to exclude bonded, 1-3, or 1-4 interactions and does not already do this exclusion within QUIP. Then a factor 0.0 needs to be used which will remove such pairs from the neighbor list. This needs to be very carefully tested, because it may remove pairs from the neighbor list that are still required.

Pair style quip cannot be used with pair style hybrid, only with hybrid/overlay and only the quip substyle is applied to all atom types.