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 1 by 1 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 = 5.14696 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -11.028325            0    -10.98985     3010.497 
      10    293.40666   -11.027479            0   -10.989849    3246.0559 
      20    274.27375   -11.025025            0   -10.989849    3927.9497 
      30    244.50457   -11.021207            0   -10.989849    4983.5484 
      40     207.0784   -11.016407            0   -10.989849    6299.9473 
      50    165.74442   -11.011105            0   -10.989848    7736.5123 
      60    124.62181   -11.005831            0   -10.989848    9140.8587 
      70    87.744792   -11.001101            0   -10.989848    10366.489 
      80    58.605244   -10.997364            0   -10.989848    11289.914 
      90    39.754503   -10.994946            0   -10.989848    11824.945 
     100    32.524085   -10.994019            0   -10.989848    11932.118 
Loop time of 11.8271 on 1 procs for 100 steps with 128 atoms

Performance: 0.365 ns/day, 65.706 hours/ns, 8.455 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.826     | 11.826     | 11.826     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00044084 | 0.00044084 | 0.00044084 |   0.0 |  0.00
Output  | 0.00013232 | 0.00013232 | 0.00013232 |   0.0 |  0.00
Modify  | 0.00021887 | 0.00021887 | 0.00021887 |   0.0 |  0.00
Other   |            | 0.0002718  |            |       |  0.00

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

Total wall time: 0:00:11
