LAMMPS (5 Oct 2016)
# 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
# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)

# 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 snap zbl ${zblcutinner} ${zblcutouter}
pair_style hybrid/overlay snap zbl 4 ${zblcutouter}
pair_style hybrid/overlay snap zbl 4 4.8

pair_coeff 1 1 zbl ${zblz} ${zblz}
pair_coeff 1 1 zbl 73 ${zblz}
pair_coeff 1 1 zbl 73 73
pair_coeff * * snap Ta06A.snapcoeff Ta Ta06A.snapparam Ta
Reading potential file Ta06A.snapcoeff with DATE: 2014-09-05
SNAP Element = Ta, Radius 0.5, Weight 1 
Reading potential file Ta06A.snapparam with DATE: 2014-09-05
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
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9 -> bins = 5 5 5
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 0.89193 on 4 procs for 100 steps with 128 atoms

Performance: 4.843 ns/day, 4.955 hours/ns, 112.116 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.84444    | 0.86772    | 0.88108    |   1.6 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.009577   | 0.023049   | 0.046417   |   9.8 |  2.58
Output  | 0.00024009 | 0.00026137 | 0.00027895 |   0.1 |  0.03
Modify  | 8.2493e-05 | 9.352e-05  | 0.00010061 |   0.1 |  0.01
Other   |            | 0.0008071  |            |       |  0.09

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

Total wall time: 0:00:00
