Merge pull request #1243 from athomps/snap-foundtest

[Examples:]

pair_style snap

pair_coeff * * InP.snapcoeff In P InP.snapparam In In P P :pre

pair_coeff * * InP.snapcoeff InP.snapparam In In P P :pre

[Description:]

the SNAP potential files themselves.

Only a single pair_coeff command is used with the {snap} style which

specifies two SNAP files and the list SNAP element(s) to be

extracted.

The SNAP elements are mapped to LAMMPS atom types by specifying

N additional arguments after the 2nd filename in the pair_coeff

command, where N is the number of LAMMPS atom types:

SNAP element file

Elem1, Elem2, ...

specifies a SNAP coefficient file followed by a SNAP parameter file

and then N additional arguments specifying the mapping of SNAP

elements to LAMMPS atom types, where N is the number of 

LAMMPS atom types:

SNAP coefficient file

SNAP parameter file

N element names = mapping of SNAP elements to atom types :ul

types, with the first two being indium and the 3rd and 4th being

phophorous, the pair_coeff command would look like this:

pair_coeff * * snap InP.snapcoeff In P InP.snapparam In In P P :pre

pair_coeff * * snap InP.snapcoeff InP.snapparam In In P P :pre

The 1st 2 arguments must be * * so as to span all LAMMPS atom types.

The two filenames are for the element and parameter files, respectively.

The 'In' and 'P' arguments (between the file names) are the two elements

which will be extracted from the element file. The

two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the

The two filenames are for the coefficient and parameter files, respectively.

The two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the

SNAP 'In' element. The two trailing 'P' arguments map LAMMPS atom types

3 and 4 to the SNAP 'P' element.

{hybrid} pair style.  The NULL values are placeholders for atom types

that will be used with other potentials.

The name of the SNAP element file usually ends in the

The name of the SNAP coefficient file usually ends in the

".snapcoeff" extension. It may contain coefficients

for many SNAP elements.

Only those elements listed in the pair_coeff command are extracted.

for many SNAP elements. The only requirement is that it

contain at least those element names appearing in the

LAMMPS mapping list. 

The name of the SNAP parameter file usually ends in the ".snapparam"

extension. It contains a small number

of parameters that define the overall form of the SNAP potential.

        zbl $\{zblcutinner\} $\{zblcutouter\} snap

        pair_coeff * * zbl 0.0

        pair_coeff 1 1 zbl $\{zblz\}

        pair_coeff * * snap ../potentials/Ta06A.snapcoeff Ta &

        ../potentials/Ta06A.snapparam Ta :pre

        pair_coeff * * snap Ta06A.snapcoeff Ta06A.snapparam Ta :pre

It is convenient to keep these commands in a separate file that can

be inserted in any LAMMPS input script using the "include"_include.html

command.

The top of the SNAP element file can contain any number of blank and comment

lines (start with #), but follows a strict

The top of the SNAP coefficient file can contain any number of blank and comment lines (start with #), but follows a strict

format after that. The first non-blank non-comment

line must contain two integers:

# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen <chc273@eng.ucsd.edu> CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)

# Generated by Materials Virtual Lab

# Definition of SNAP potential.

pair_style snap

pair_coeff * * Mo_Chen_PRM2017.snapcoeff Mo Mo_Chen_PRM2017.snapparam Mo

../../potentials/Mo_Chen_PRM2017.snap

 No newline at end of file

# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen <chc273@eng.ucsd.edu> CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)

# Generated by Materials Virtual Lab

1 31

Mo 0.5 1

-17.2757958404

0.00431015861472

0.0657685117891

0.477733335702

0.0152688837211

0.77559888196

0.284846429566

0.148804982644

0.0573702179736

0.19281989434

0.323441703578

0.101324335724

0.0139639846514

-0.0324444749083

0.0349797952779

0.0613023441282

0.0881078513046

0.118716074611

0.0069662975532

-0.0174658914685

-0.0178902177779

0.0195993756659

0.0719238160707

0.0344832661036

-0.0358616891662

-0.0292380783172

-0.0334933909866

0.00595462520243

0.0754556638328

-0.000972545258845

-0.0100170422751

../../potentials/Mo_Chen_PRM2017.snapcoeff

 No newline at end of file