LAMMPS (15 Jun 2020)
  using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP InP potential

# Initialize simulation

variable nsteps index 100
variable nrep equal 4
variable a equal 5.83
units           metal

# generate the box and atom positions using a FCC lattice

variable nx equal ${nrep}
variable nx equal 4
variable ny equal ${nrep}
variable ny equal 4
variable nz equal ${nrep}
variable nz equal 4

boundary        p p p

lattice         diamond $a
lattice         diamond 5.83
Lattice spacing in x,y,z = 5.83 5.83 5.83
region          box block 0 ${nx} 0 ${ny} 0 ${nz}
region          box block 0 4 0 ${ny} 0 ${nz}
region          box block 0 4 0 4 0 ${nz}
region          box block 0 4 0 4 0 4
create_box      2 box
Created orthogonal box = (0.0 0.0 0.0) to (23.32 23.32 23.32)
  1 by 2 by 2 MPI processor grid
create_atoms    1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2
Created 512 atoms
  create_atoms CPU = 0.000 seconds

mass 1 114.76
mass 2 30.98

# choose potential

include InP_JCPA2020.snap
# DATE: 2020-06-01 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Cusentino, M. A. Wood, and A.P. Thompson, "Explicit Multi-element Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems", J. Phys. Chem. A, xxxxxx (2020)

# Definition of SNAP+ZBL potential.

variable zblcutinner index 4
variable zblcutouter index 4.2
variable zblz1 index 49
variable zblz2 index 15

# Specify hybrid with SNAP and ZBL

pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
pair_style hybrid/overlay zbl 4 4.2 snap
pair_coeff 1 1 zbl ${zblz1} ${zblz1}
pair_coeff 1 1 zbl 49 ${zblz1}
pair_coeff 1 1 zbl 49 49
pair_coeff 1 2 zbl ${zblz1} ${zblz2}
pair_coeff 1 2 zbl 49 ${zblz2}
pair_coeff 1 2 zbl 49 15
pair_coeff 2 2 zbl ${zblz2} ${zblz2}
pair_coeff 2 2 zbl 15 ${zblz2}
pair_coeff 2 2 zbl 15 15
pair_coeff * * snap InP_JCPA2020.snapcoeff InP_JCPA2020.snapparam In P
Reading potential file InP_JCPA2020.snapcoeff with DATE: 2020-06-01
SNAP Element = In, Radius 3.81205, Weight 1 
SNAP Element = P, Radius 3.82945, Weight 0.929316 
Reading potential file InP_JCPA2020.snapparam with DATE: 2020-06-01
SNAP keyword rcutfac 1.0 
SNAP keyword twojmax 6 
SNAP keyword rfac0 0.99363 
SNAP keyword rmin0 0.0 
SNAP keyword bzeroflag 1 
SNAP keyword quadraticflag 0 
SNAP keyword wselfallflag 1 
SNAP keyword chemflag 1 
SNAP keyword bnormflag 1 

# 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 loop geom
fix 1 all nve
run             ${nsteps}
run             100
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.6589
  ghost atom cutoff = 8.6589
  binsize = 4.32945, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair zbl, perpetual, half/full from (2)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
  (2) pair snap, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.587 | 4.587 | 4.587 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -3.4805794            0   -3.4418771    1353.5968 
      10    285.84677   -3.4787531            0   -3.4418766    1611.7131 
      20    248.14649   -3.4738884            0   -3.4418756    2312.0308 
      30    198.94136   -3.4675394            0   -3.4418744    3168.1543 
      40    152.74831   -3.4615791            0   -3.4418734    3903.5749 
      50     121.9796   -3.4576091            0   -3.4418728    4387.1254 
      60    113.27555   -3.4564863            0   -3.4418729    4556.3003 
      70    125.68089   -3.4580873            0   -3.4418735    4431.2083 
      80    151.47475   -3.4614159            0   -3.4418745    4107.2369 
      90    179.18708   -3.4649919            0   -3.4418754    3739.5881 
     100    197.50662   -3.4673559            0    -3.441876    3492.7778 
Loop time of 3.73974 on 4 procs for 100 steps with 512 atoms

Performance: 1.155 ns/day, 20.776 hours/ns, 26.740 timesteps/s
98.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4687     | 3.5182     | 3.5985     |   2.7 | 94.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13897    | 0.21952    | 0.26888    |  10.7 |  5.87
Output  | 0.00018191 | 0.00047094 | 0.0012944  |   0.0 |  0.01
Modify  | 0.00013065 | 0.00013524 | 0.00014186 |   0.0 |  0.00
Other   |            | 0.001456   |            |       |  0.04

Nlocal:    128 ave 128 max 128 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    1099 ave 1099 max 1099 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    7808 ave 7808 max 7808 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  15616 ave 15616 max 15616 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62464
Ave neighs/atom = 122
Neighbor list builds = 0
Dangerous builds = 0

Total wall time: 0:00:03
