Interface between QUIP (http://www.libatoms.org) and LAMMPS (http://lammps.sandia.gov/) MD codes
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examples/USER/quip
lib/quip
src/USER-QUIP
Makefile
README.md

README.md

OBSOLETE QUIPforLAMMPS

As LAMMPS is now shipped with a built-in interface, this package has become obsolete.

Interface between the QUIP and LAMMPS MD codes.

Installing:

Consult the lib/quip/README file for building the packages.

In your QUIPforLAMMPS directory:

make LAMMPS_DIR=/path/to/lammps/directory install

In your ${LAMMPS_DIR}/src:

make yes-user-quip

Syntax:

pair_style quip

Examples:

pair_style quip

pair_coeff * * gap_example.xml "Potential xml_label=GAP_2015_2_20_0_10_54_35_765" 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 versionof the QUIP package can be downloaded from GitHub. The interface is chiefly intended to be used to run Gaussian Approximation Potentials (GAP), which are described in Bartók et al and the PhD thesis of Albert Bartók-Pártay, see below.

A QUIP potential is specified by the filename which contains the parameters of the potential in XML format, the initialisation string, and the map of atomic numbers. In the example the map is a single integer, 14, meaning that LAMMPS has only one atom type defined, and it is silicon. In case of SiC, the mapping would be 14 6 which then maps LAMMPS atom type 1 onto silicon and atom type 2 onto carbon.

GAP potentials can be obtained from the Data repository section of http://www.libatoms.org/, where the appropriate initialisation strings are also advised. The map of atomic numbers must match the map in the LAMMPS data file and the potential must be capable of describing the interactions of the given atom types.

Two examples 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:

QUIP potentials are parametrised for metal units and therefore LAMMPS must also be run with metal units.

Publications:

  1. AP Bartók, MC Payne, R Kondor, and G Csányi, Physical Review Letters 104, 136403 (2010)
  2. A Bartók-Pártay, PhD thesis, University of Cambridge, 2010