LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 10 0 10 0 10
create_box	1 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 4000 atoms
  Time spent = 0.000703096 secs
mass		* 1.0

velocity	all create 3.0 87287

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.3 bin
neigh_modify	every 20 delay 0 check no

fix		1 all python/move py_nve.NVE_Opt

thermo		50
run		250
Neighbor list info ...
  update every 20 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.221 | 3.221 | 3.221 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            3   -6.7733681            0   -2.2744931   -3.7033504 
      50    1.6758903   -4.7955425            0   -2.2823355     5.670064 
     100    1.6458363   -4.7492704            0   -2.2811332    5.8691042 
     150    1.6324555   -4.7286791            0    -2.280608    5.9589514 
     200    1.6630725   -4.7750988            0   -2.2811136    5.7364886 
     250    1.6275257   -4.7224992            0    -2.281821    5.9567365 
Loop time of 0.806998 on 1 procs for 250 steps with 4000 atoms

Performance: 133829.286 tau/day, 309.790 timesteps/s
95.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.60639    | 0.60639    | 0.60639    |   0.0 | 75.14
Neigh   | 0.092807   | 0.092807   | 0.092807   |   0.0 | 11.50
Comm    | 0.013782   | 0.013782   | 0.013782   |   0.0 |  1.71
Output  | 0.00021243 | 0.00021243 | 0.00021243 |   0.0 |  0.03
Modify  | 0.091672   | 0.091672   | 0.091672   |   0.0 | 11.36
Other   |            | 0.00213    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5499 ave 5499 max 5499 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151513 ave 151513 max 151513 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151513
Ave neighs/atom = 37.8783
Neighbor list builds = 12
Dangerous builds not checked
Total wall time: 0:00:00
