LAMMPS (9 Oct 2020)
  using 1 OpenMP thread(s) per MPI task
# bulk CdTe via BOP

units		metal
atom_style	atomic

lattice		custom 6.82884 		basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 		basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 		basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 		basis 0.5 0.5 0.0 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 6.8288400 6.8288400 6.8288400
region		box block 0 20 0 20 0 10
create_box	2 box
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (136.57680 136.57680 68.288400)
  2 by 2 by 1 MPI processor grid
create_atoms	1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2
Created 32000 atoms
  create_atoms CPU = 0.001 seconds

pair_style	bop
pair_coeff	* * CdTe.bop.table Cd Te
Reading bop potential file CdTe.bop.table with DATE: 2012-06-25
mass		1 112.4
mass		2 127.6

comm_modify	cutoff 14.7

velocity	all create 1000.0 376847 loop geom

neighbor	0.1 bin
neigh_modify    delay 5 every 1

fix		1 all nve

timestep	0.001

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 = 5
  ghost atom cutoff = 14.7
  binsize = 2.5, bins = 55 55 28
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair bop, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.495 | 8.495 | 8.495 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1000   -69539.487            0   -65403.292    3473.2595 
     100    572.16481   -67769.936            0    -65403.35    1838.6993 
Loop time of 10.2579 on 4 procs for 100 steps with 32000 atoms

Performance: 0.842 ns/day, 28.494 hours/ns, 9.749 timesteps/s
97.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0899     | 9.3839     | 9.6808     |   6.9 | 91.48
Neigh   | 0.24734    | 0.2533     | 0.25828    |   0.8 |  2.47
Comm    | 0.30495    | 0.60685    | 0.89832    |  27.5 |  5.92
Output  | 4.673e-05  | 7.695e-05  | 0.00016189 |   0.0 |  0.00
Modify  | 0.0092409  | 0.00937    | 0.0094445  |   0.1 |  0.09
Other   |            | 0.004455   |            |       |  0.04

Nlocal:        8000.00 ave        8006 max        7994 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:        15171.0 ave       15177 max       15165 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:        0.00000 ave           0 max           0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:      35322.0 ave       35412 max       35267 min
Histogram: 1 0 1 1 0 0 0 0 0 1

Total # of neighbors = 141288
Ave neighs/atom = 4.4152500
Neighbor list builds = 14
Dangerous builds = 0
Total wall time: 0:00:10
