2015-02-25 00:26:32 +08:00
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<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
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<HR>
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<H3>pair_style quip command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>pair_style quip
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</PRE>
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<P><B>Examples:</B>
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</P>
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<PRE>pair_style quip
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pair_coeff * * gap_example.xml "Potential xml_label=GAP_2014_5_8_60_17_10_38_466" 14
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pair_coeff * * sw_example.xml "IP SW" 14
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Style <I>quip</I> provides an interface for calling potential routines from
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the QUIP package. QUIP is built separately, and then linked to
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LAMMPS. The most recent version of the QUIP package can be downloaded
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from GitHub:
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<A HREF = "https://github.com/libAtoms/QUIP">https://github.com/libAtoms/QUIP</A>. The
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interface is chiefly intended to be used to run Gaussian Approximation
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Potentials (GAP), which are described in the following publications:
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<A HREF = "#Bartok_2010">(Bartok et al)</A> and <A HREF = "#Bartok_PhD">(PhD thesis of
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Bartok)</A>.
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</P>
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<P>Only a single pair_coeff command is used with the <I>quip</I> style that
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specifies a QUIP potential file containing the parameters of the
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potential for all needed elements in XML format. This is followed by a
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QUIP initialization string. Finally, the QUIP elements are mapped to
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LAMMPS atom types by specifying N atomic numbers, where N is the
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number of LAMMPS atom types:
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</P>
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<UL><LI>QUIP filename
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<LI>QUIP initialization string
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<LI>N atomic numbers = mapping of QUIP elements to atom types
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</UL>
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<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
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to specify the path for the potential file.
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</P>
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<P>A QUIP potential is fully specified by the filename which contains the
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parameters of the potential in XML format, the initialisation string,
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and the map of atomic numbers.
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</P>
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<P>GAP potentials can be obtained from the Data repository section of
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<A HREF = "http://www.libatoms.org">http://www.libatoms.org</A>, where the
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appropriate initialisation strings are also advised. The list of
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atomic numbers must be matched to the LAMMPS atom types specified in
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the LAMMPS data file or elsewhere.
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</P>
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<P>Two examples input scripts are provided in the examples/USER/quip
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directory.
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</P>
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<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
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</P>
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<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
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mix, shift, table, and tail options.
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</P>
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<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
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files</A>, since it is stored in potential files. Thus, you
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need to re-specify the pair_style and pair_coeff commands in an input
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script that reads a restart file.
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</P>
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<P>This pair style can only be used via the <I>pair</I> keyword of the
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<A HREF = "run_style.html">run_style respa</A> command. It does not support the
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<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
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</P>
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<P><B>Restrictions:</B>
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</P>
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2015-02-25 00:27:43 +08:00
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<P>This pair style is part of the USER-QUIP package. It is only enabled
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if LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
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LAMMPS</A> section for more info.
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</P>
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<P>QUIP potentials are parametrized in electron-volts and Angstroms and
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2015-02-25 00:26:32 +08:00
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therefore should be used with LAMMPS metal <A HREF = "units.html">units</A>.
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</P>
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "pair_coeff.html">pair_coeff</A>
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</P>
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<HR>
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<A NAME = "Bartok_2010"></A>
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<P><B>(Bartok_2010)</B> AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical
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Review Letters 104, 136403 (2010).
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</P>
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<A NAME = "Bartok_PhD"></A>
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<P><B>(Bartok_PhD)</B> A Bartok-Partay, PhD Thesis, University of Cambridge,
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(2010).
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</P>
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</HTML>
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