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 1 by 1 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 = 2.73416 Mbytes
Step KinEng TotEng Temp 
       0    3.8778043    3.8778043         1000 
     100    2.9986261    2.9986261    773.27937 
     200    3.6860314    3.6860314    950.54599 
     300     3.813315     3.813315    983.36961 
     400    3.7330285    3.7330285     962.6655 
     500    3.5875467    3.5875467    925.14896 
     600    3.5331529    3.5331529    911.12202 
     700    2.6509449    2.6509449    683.62008 
     800    3.3763492    3.3763492    870.68582 
     900     3.903673     3.903673    1006.6709 
    1000    3.0884824    3.0884824    796.45133 
Loop time of 9.02712 on 1 procs for 1000 steps with 31 atoms

Performance: 4.786 ns/day, 5.015 hours/ns, 110.777 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0039     | 9.0039     | 9.0039     |   0.0 | 99.74
Neigh   | 0.011892   | 0.011892   | 0.011892   |   0.0 |  0.13
Comm    | 0.0061693  | 0.0061693  | 0.0061693  |   0.0 |  0.07
Output  | 0.00014615 | 0.00014615 | 0.00014615 |   0.0 |  0.00
Modify  | 0.0035009  | 0.0035009  | 0.0035009  |   0.0 |  0.04
Other   |            | 0.001521   |            |       |  0.02

Nlocal:    31 ave 31 max 31 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    869 ave 869 max 869 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:  4360 ave 4360 max 4360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

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: 0:00:09
