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
# 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 = 6.82884 6.82884 6.82884
region		box block 0 20 0 20 0 10
create_box	2 box
Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2
Created 32000 atoms
  Time spent = 0.00191426 secs

pair_style	bop
pair_coeff	* * CdTe.bop.table Cd Te
Reading potential file CdTe.bop.table with DATE: 2012-06-25
Reading 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) = 19.39 | 19.39 | 19.39 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 24.1696 on 1 procs for 100 steps with 32000 atoms

Performance: 0.357 ns/day, 67.138 hours/ns, 4.137 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.355     | 23.355     | 23.355     |   0.0 | 96.63
Neigh   | 0.7545     | 0.7545     | 0.7545     |   0.0 |  3.12
Comm    | 0.026978   | 0.026978   | 0.026978   |   0.0 |  0.11
Output  | 0.0001111  | 0.0001111  | 0.0001111  |   0.0 |  0.00
Modify  | 0.024145   | 0.024145   | 0.024145   |   0.0 |  0.10
Other   |            | 0.009326   |            |       |  0.04

Nlocal:    32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    35071 ave 35071 max 35071 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:  141288 ave 141288 max 141288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 141288
Ave neighs/atom = 4.41525
Neighbor list builds = 14
Dangerous builds = 0
Total wall time: 0:00:24
