LAMMPS (30 Apr 2015)
# Demonstrate SNAP Ta potential

# Initialize simulation

variable nsteps index 100
variable nrep equal 4
variable a equal 3.316
units		metal

# generate the box and atom positions using a BCC 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         bcc $a
lattice         bcc 3.316
Lattice spacing in x,y,z = 3.316 3.316 3.316
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	1 box
Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 128 atoms

mass 1 180.88

# choose potential

include Ta06A_pot.snap
# Definition of SNAP potential Ta_Cand06A
# Assumes 1 LAMMPS atom type

variable zblcutinner equal 4
variable zblcutouter equal 4.8
variable zblz equal 73

# Specify hybrid with SNAP, ZBL

pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
pair_style hybrid/overlay zbl 4 4.8 snap
pair_coeff * * zbl 0.0 # Needed to activate hybrid cross-types
pair_coeff 1 1 zbl ${zblz}
pair_coeff 1 1 zbl 73
pair_coeff * * snap Ta06A.snapcoeff Ta Ta06A.snapparam Ta
SNAP Element = Ta, Radius 0.5, Weight 1 
SNAP keyword rcutfac 4.67637 
SNAP keyword twojmax 6 
SNAP keyword gamma 1 
SNAP keyword rfac0 0.99363 
SNAP keyword rmin0 0 
SNAP keyword diagonalstyle 3 


# 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}
run             100
Neighbor list info ...
  2 neighbor list requests
  update every 1 steps, delay 0 steps, check yes
  master list distance cutoff = 5.8
Memory usage per processor = 2.91109 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300    -11.85157            0   -11.813095    2717.1661 
      10     295.8664    -11.85104            0   -11.813095     2702.935 
      20    283.95868   -11.849513            0   -11.813095    2301.3242 
      30    265.29535   -11.847119            0   -11.813095    1870.3173 
      40    241.09337   -11.844015            0   -11.813095    1568.1549 
      50    212.86732   -11.840395            0   -11.813094    1409.2092 
      60    182.35256   -11.836481            0   -11.813094    1389.0527 
      70    151.38968    -11.83251            0   -11.813094    1474.9232 
      80    121.80051   -11.828715            0   -11.813094    1627.6911 
      90    95.262635   -11.825311            0   -11.813094    1812.9327 
     100    73.194645   -11.822481            0   -11.813094    1995.2199 
Loop time of 0.888769 on 4 procs for 100 steps with 128 atoms

Pair  time (%) = 0.87451 (98.3957)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.0132717 (1.49327)
Outpt time (%) = 0.000236809 (0.0266446)
Other time (%) = 0.000750065 (0.0843937)

Nlocal:    32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    431 ave 431 max 431 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    928 ave 928 max 928 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  1856 ave 1856 max 1856 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7424
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0

