InP example included

# DATE: 2019-09-18 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Wood, M.A. Cusentino, B.D. Wirth, and A.P. Thompson, "Data-driven material models for atomistic simulation", Physical Review B 99, 184305 (2019) 

# Definition of SNAP+ZBL potential.

set type 1 charge 1e-08

set type 2 charge -1e-08

variable zblcutinner equal 4

variable zblcutouter equal 4.2

variable zblz1 equal 49

variable zblz2 equal 15

variable rcoul equal 10

# Specify hybrid with SNAP, ZBL, and long-range Coulomb

pair_style hybrid/overlay coul/long ${rcoul} &

zbl ${zblcutinner} ${zblcutouter} &

snap

pair_coeff * * coul/long

pair_coeff 1 1 zbl ${zblz1} ${zblz1}

pair_coeff 1 2 zbl ${zblz1} ${zblz2}

pair_coeff 2 2 zbl ${zblz2} ${zblz2}

pair_coeff * * snap InP_Cusentino_PRB2020.snapcoeff InP_Cusentino_PRB2020.snapparam In P 

kspace_style ewald 1.0e-5

    # required

    rcutfac 1.0

    twojmax 6

    #  optional

    rfac0 0.99363

    rmin0 0.0

    bzeroflag 1

    quadraticflag 0

    wselfallflag 1

    alloyflag 1

 No newline at end of file

# Demonstrate SNAP InP potential

# Initialize simulation

variable nsteps index 100

variable nrep equal 4

variable a equal 5.83

units           metal

atom_style      charge

# generate the box and atom positions using a FCC lattice

variable nx equal ${nrep}

variable ny equal ${nrep}

variable nz equal ${nrep}

boundary        p p p

lattice         diamond $a

region          box block 0 ${nx} 0 ${ny} 0 ${nz}

create_box      2 box

create_atoms    1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2

mass 1 114.76

mass 2 30.98

# choose potential

include InP_Cusentino_PRB2020.snap

# Setup output

thermo          10

thermo_modify norm yes

# Set up NVE run

timestep 0.5e-3

neighbor 1.0 bin

neigh_modify once no every 1 delay 0 check yes

# Run MD

velocity all create 300.0 4928459

fix 1 all nve

run             ${nsteps}