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 1 by 1 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 = 2.92823 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300    -11.85157            0   -11.813095    2717.1661 
      10    295.96579   -11.851053            0   -11.813095    2696.1559 
      20    284.32535    -11.84956            0   -11.813095    2301.3713 
      30    266.04602   -11.847215            0   -11.813095    1832.1745 
      40     242.2862   -11.844168            0   -11.813095    1492.6765 
      50    214.48968   -11.840603            0   -11.813094    1312.8908 
      60    184.32523   -11.836734            0   -11.813094     1284.582 
      70    153.58055   -11.832791            0   -11.813094    1374.4457 
      80    124.04276   -11.829003            0   -11.813094     1537.703 
      90     97.37622   -11.825582            0   -11.813094    1734.9662 
     100    75.007873   -11.822714            0   -11.813094    1930.8005 
Loop time of 3.40419 on 1 procs for 100 steps with 128 atoms

Pair  time (%) = 3.40308 (99.9675)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000455141 (0.01337)
Outpt time (%) = 0.000106096 (0.00311664)
Other time (%) = 0.000543833 (0.0159754)

Nlocal:    128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    727 ave 727 max 727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3712 ave 3712 max 3712 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  7424 ave 7424 max 7424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

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

