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 2 by 2 MPI processor grid
create_atoms	1 box
Created 4000 atoms
  Time spent = 0.000407457 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) = 2.705 | 2.705 | 2.705 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            3   -6.7733681            0   -2.2744931   -3.7033504 
      50    1.6754119   -4.7947589            0   -2.2822693    5.6615925 
     100    1.6503357    -4.756014            0   -2.2811293    5.8050524 
     150    1.6596605   -4.7699432            0   -2.2810749    5.7830138 
     200    1.6371874   -4.7365462            0   -2.2813789    5.9246674 
     250    1.6323462   -4.7292021            0   -2.2812949    5.9762238 
Loop time of 0.283796 on 4 procs for 250 steps with 4000 atoms

Performance: 380554.630 tau/day, 880.913 timesteps/s
93.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.16068    | 0.16297    | 0.167      |   0.6 | 57.42
Neigh   | 0.024281   | 0.02511    | 0.027018   |   0.7 |  8.85
Comm    | 0.033199   | 0.035637   | 0.03814    |   1.3 | 12.56
Output  | 0.00044489 | 0.00057381 | 0.00065589 |   0.0 |  0.20
Modify  | 0.056902   | 0.058489   | 0.06128    |   0.7 | 20.61
Other   |            | 0.001018   |            |       |  0.36

Nlocal:    1000 ave 1010 max 982 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost:    2703.75 ave 2713 max 2689 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Neighs:    37915.5 ave 39239 max 36193 min
Histogram: 1 0 0 0 0 1 1 0 0 1

Total # of neighbors = 151662
Ave neighs/atom = 37.9155
Neighbor list builds = 12
Dangerous builds not checked
Total wall time: 0:00:00
