LAMMPS (16 Mar 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
  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 20 0 20 0 20
create_box	1 box
Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 32000 atoms
  Time spent = 0.000587225 secs
mass		1 1.0

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.3 bin
neigh_modify    delay 5 every 1

fix		1 all nve

run		100
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 24 24 24
  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) = 6.88 | 6.88 | 6.88 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733681            0   -4.6134356   -5.0197073 
     100   0.75745998   -5.7584998            0   -4.6223453   0.20729996 
Loop time of 0.469936 on 4 procs for 100 steps with 32000 atoms

Performance: 91927.316 tau/day, 212.795 timesteps/s
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.32713    | 0.32917    | 0.33317    |   0.4 | 70.05
Neigh   | 0.10836    | 0.10931    | 0.11007    |   0.2 | 23.26
Comm    | 0.015526   | 0.020355   | 0.022399   |   2.0 |  4.33
Output  | 4.2439e-05 | 5.8353e-05 | 0.00010061 |   0.0 |  0.01
Modify  | 0.0071156  | 0.0072448  | 0.007309   |   0.1 |  1.54
Other   |            | 0.003793   |            |       |  0.81

Nlocal:    8000 ave 8041 max 7958 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    9011 ave 9065 max 8961 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs:    300794 ave 304843 max 297317 min
Histogram: 1 0 0 1 1 0 0 0 0 1

Total # of neighbors = 1203176
Ave neighs/atom = 37.5992
Neighbor list builds = 11
Dangerous builds = 0
Total wall time: 0:00:00
