As LAMMPS is now shipped with a built-in interface, this package has become obsolete.
lib/quip/README file for building the packages.
make LAMMPS_DIR=/path/to/lammps/directory install
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
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
Mixing, shift, table, tail correction, restart, rRESPA info:
This pair style does not support the
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_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
QUIP potentials are parametrised for
metal units and therefore LAMMPS must also
be run with
- AP Bartók, MC Payne, R Kondor, and G Csányi, Physical Review Letters 104, 136403 (2010)
- A Bartók-Pártay, PhD thesis, University of Cambridge, 2010