LAMMPS (21 Feb 2017)
  using 1 OpenMP thread(s) per MPI task

units metal
boundary p p p
read_data vacancy.data
  orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  31 atoms

pair_style agni
pair_coeff * * Al_jpc.agni Al
Reading potential file Al_jpc.agni with DATE: 2017-02-24
neighbor 0.3 bin
neigh_modify delay 2 check yes


timestep 0.0005
velocity all create 1000 12345
fix 1 all nvt temp 900 900 200
fix 5 all momentum 1 linear 1 1 1


thermo 100
thermo_style custom step ke etotal temp

# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz

run 1000
Neighbor list info ...
  update every 1 steps, delay 2 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.3
  ghost atom cutoff = 8.3
  binsize = 4.15, bins = 2 2 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair agni, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Memory usage per processor = 2.72175 Mbytes
Step KinEng TotEng Temp 
       0    3.8778044    3.8778044         1000 
     100    2.9986263    2.9986263    773.27942 
     200    3.6860315    3.6860315    950.54602 
     300    3.8133145    3.8133145     983.3695 
     400    3.7330282    3.7330282    962.66543 
     500    3.5875466    3.5875466    925.14895 
     600    3.5331523    3.5331523    911.12186 
     700    2.6509448    2.6509448    683.62005 
     800    3.3763493    3.3763493    870.68584 
     900    3.9036733    3.9036733     1006.671 
    1000    3.0884818    3.0884818    796.45116 
Loop time of 2.46785 on 4 procs for 1000 steps with 31 atoms

Performance: 17.505 ns/day, 1.371 hours/ns, 405.212 timesteps/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.0737     | 2.299      | 2.3902     |   8.7 | 93.16
Neigh   | 0.0025222  | 0.0027327  | 0.0028174  |   0.2 |  0.11
Comm    | 0.059817   | 0.15141    | 0.37684    |  33.8 |  6.14
Output  | 0.0001502  | 0.00016767 | 0.00021219 |   0.0 |  0.01
Modify  | 0.0098755  | 0.010248   | 0.010664   |   0.3 |  0.42
Other   |            | 0.004321   |            |       |  0.18

Nlocal:    7.75 ave 8 max 7 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost:    617.25 ave 621 max 612 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  1090 ave 1131 max 993 min
Histogram: 1 0 0 0 0 0 0 0 1 2

Total # of neighbors = 4360
Ave neighs/atom = 140.645
Neighbor list builds = 53
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:02
