LAMMPS (13 Feb 2017)
# Demonstrate SNAP Ta potential

# Initialize simulation

variable nsteps index 100
variable nrep equal 4
variable a equal 3.1803
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 3.1803
Lattice spacing in x,y,z = 3.1803 3.1803 3.1803
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 (12.7212 12.7212 12.7212)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 128 atoms

mass 1 183.84

# choose potential

include W_2940_2017_2.pot.snap
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017
#
# Definition of SNAP+ZBL potential.
variable zblcutinner equal 4
variable zblcutouter equal 4.8
variable zblz equal 74

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

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 1 1 zbl ${zblz} ${zblz}
pair_coeff 1 1 zbl 74 ${zblz}
pair_coeff 1 1 zbl 74 74
pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W
Reading potential file W_2940_2017_2.snapcoeff with DATE: 2017-02-20
SNAP Element = W, Radius 0.5, Weight 1 
Reading potential file W_2940_2017_2.snapparam with DATE: 2017-02-20
SNAP keyword rcutfac 4.73442 
SNAP keyword twojmax 8 
SNAP keyword gamma 1 
SNAP keyword rfac0 0.99363 
SNAP keyword rmin0 0 
SNAP keyword diagonalstyle 3 

#Nomenclature on the snap files are Element_DakotaID_Year_Month

# 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 ...
  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
  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
Memory usage per processor = 5.12833 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -11.028325            0    -10.98985     3010.497 
      10    293.22504   -11.027456            0   -10.989849     3258.275 
      20    273.60084   -11.024939            0   -10.989849    3973.9038 
      30    243.15327   -11.021034            0   -10.989849    5077.9172 
      40    205.01905   -11.016142            0   -10.989849    6448.4941 
      50    163.10914   -11.010767            0   -10.989848    7935.6835 
      60    121.67854   -11.005453            0   -10.989848    9378.9959 
      70    84.846972   -11.000729            0   -10.989848    10626.301 
      80    56.127265   -10.997046            0   -10.989848    11551.687 
      90    38.025013   -10.994724            0   -10.989847    12069.936 
     100    31.768127   -10.993922            0   -10.989847    12145.648 
Loop time of 3.03545 on 4 procs for 100 steps with 128 atoms

Performance: 1.423 ns/day, 16.864 hours/ns, 32.944 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    | 2.9594     | 2.9866     | 3.0319     |   1.6 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0024238  | 0.047825   | 0.075032   |  12.5 |  1.58
Output  | 0.00021601 | 0.00024045 | 0.00027442 |   0.0 |  0.01
Modify  | 9.6798e-05 | 0.00011188 | 0.00011802 |   0.0 |  0.00
Other   |            | 0.000698   |            |       |  0.02

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: 0:00:03
