forked from lijiext/lammps
109 lines
3.8 KiB
Plaintext
109 lines
3.8 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
|
|
|
:link(lws,http://lammps.sandia.gov)
|
|
:link(ld,Manual.html)
|
|
:link(lc,Commands_all.html)
|
|
|
|
:line
|
|
|
|
pair_style quip command :h3
|
|
|
|
[Syntax:]
|
|
|
|
pair_style quip :pre
|
|
|
|
[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 :pre
|
|
|
|
[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"_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)"_#Bartok_2010 and "(PhD thesis of
|
|
Bartok)"_#Bartok_PhD.
|
|
|
|
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 :ul
|
|
|
|
See the "pair_coeff"_pair_coeff.html 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"_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"_pair_modify.html
|
|
mix, shift, table, and tail options.
|
|
|
|
This pair style does not write its information to "binary restart
|
|
files"_restart.html, 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"_run_style.html 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 "Build
|
|
package"_Build_package.html doc page for more info.
|
|
|
|
QUIP potentials are parameterized in electron-volts and Angstroms and
|
|
therefore should be used with LAMMPS metal "units"_units.html.
|
|
|
|
QUIP potentials are generally not designed to work with the scaling
|
|
factors set by the "special_bonds"_special_bonds.html 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.
|
|
|
|
[Related commands:]
|
|
|
|
"pair_coeff"_pair_coeff.html
|
|
|
|
:line
|
|
|
|
:link(Bartok_2010)
|
|
|
|
[(Bartok_2010)] AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical
|
|
Review Letters 104, 136403 (2010).
|
|
|
|
:link(Bartok_PhD)
|
|
[(Bartok_PhD)] A Bartok-Partay, PhD Thesis, University of Cambridge,
|
|
(2010).
|