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 3.160
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 3.16
Lattice spacing in x,y,z = 3.16 3.16 3.16
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 (12.64 12.64 12.64)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 128 atoms
  Time spent = 0.00029707 secs

mass 1 183.84

# choose potential

include Mo_Chen_PRM2017.snap

# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen <chc273@eng.ucsd.edu> CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017)
# Generated by Materials Virtual Lab
# Definition of SNAP potential.
pair_style snap
pair_coeff * * Mo_Chen_PRM2017.snapcoeff Mo Mo_Chen_PRM2017.snapparam Mo
Reading potential file Mo_Chen_PRM2017.snapcoeff with DATE: 2017-09-18
SNAP Element = Mo, Radius 0.5, Weight 1 
Reading potential file Mo_Chen_PRM2017.snapparam with DATE: 2017-09-18
SNAP keyword rcutfac 4.615858 
SNAP keyword twojmax 6 


# 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 = 5.61586
  ghost atom cutoff = 5.61586
  binsize = 2.80793, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) 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) = 3.507 | 3.507 | 3.507 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -22.405975            0     -22.3675    2575.7657 
      10    294.77555   -22.405305            0     -22.3675    2756.6894 
      20    279.53011    -22.40335            0     -22.3675    3285.8272 
      30    255.52174    -22.40027            0     -22.3675    4122.8933 
      40     224.7299   -22.396321            0   -22.367499    5204.3499 
      50    189.67529   -22.391825            0   -22.367499    6449.1308 
      60    153.18862   -22.387145            0   -22.367499     7765.911 
      70    118.14998   -22.382652            0   -22.367499    9061.1616 
      80    87.224916   -22.378685            0   -22.367499     10247.68 
      90    62.623892    -22.37553            0   -22.367498    11250.067 
     100      45.9103   -22.373386            0   -22.367498    12011.726 
Loop time of 7.00873 on 1 procs for 100 steps with 128 atoms

Performance: 0.616 ns/day, 38.937 hours/ns, 14.268 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0068     | 7.0068     | 7.0068     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00083661 | 0.00083661 | 0.00083661 |   0.0 |  0.01
Output  | 0.00025535 | 0.00025535 | 0.00025535 |   0.0 |  0.00
Modify  | 0.00034285 | 0.00034285 | 0.00034285 |   0.0 |  0.00
Other   |            | 0.0005035  |            |       |  0.01

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:    0 ave 0 max 0 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: 0:00:07
