LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 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
  Time spent = 0.000299692 secs

mass 1 180.88

# choose potential

include Ta06A.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 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 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 rfac0 0.99363 
SNAP keyword rmin0 0 
SNAP keyword diagonalstyle 3 
SNAP keyword bzeroflag 0 
SNAP keyword quadraticflag 0 


# 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
Per MPI rank memory allocation (min/avg/max) = 4.118 | 4.118 | 4.118 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 1.4959 on 4 procs for 100 steps with 128 atoms

Performance: 2.888 ns/day, 8.311 hours/ns, 66.850 timesteps/s
94.6% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2973     | 1.3263     | 1.3444     |   1.6 | 88.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14155    | 0.16475    | 0.19518    |   5.0 | 11.01
Output  | 0.00055361 | 0.0006234  | 0.00078511 |   0.0 |  0.04
Modify  | 0.00016427 | 0.00020635 | 0.00032949 |   0.0 |  0.01
Other   |            | 0.004009   |            |       |  0.27

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: 0:00:01
