LAMMPS (24 Dec 2020)
  using 1 OpenMP thread(s) per MPI task

units metal
boundary p p p
read_data vacancy.data
Reading data file ...
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (8.0711250 8.0711250 8.0711250)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  31 atoms
  read_data CPU = 0.001 seconds

pair_style agni
pair_coeff * * Al_jpc.agni Al
Reading agni potential file Al_jpc.agni with DATE: 2017-02-24
WARNING: Ignoring unknown tag 'Rs' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
WARNING: Ignoring unknown tag 'neighbors' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
WARNING: Ignoring unknown tag 'lambda' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
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
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step KinEng TotEng Temp 
       0    3.8778043    3.8778043         1000 
     100    2.9986264    2.9986264    773.27944 
     200    3.6860316    3.6860316    950.54606 
     300    3.8133152    3.8133152    983.36966 
     400    3.7330288    3.7330288    962.66559 
     500    3.5875468    3.5875468      925.149 
     600    3.5331519    3.5331519    911.12176 
     700    2.6509452    2.6509452    683.62015 
     800    3.3763492    3.3763492    870.68579 
     900    3.9036736    3.9036736    1006.6711 
    1000    3.0884821    3.0884821    796.45125 
Loop time of 0.91769 on 4 procs for 1000 steps with 31 atoms

Performance: 47.075 ns/day, 0.510 hours/ns, 1089.693 timesteps/s
95.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.67405    | 0.76047    | 0.81748    |   6.1 | 82.87
Neigh   | 0.0015411  | 0.001691   | 0.001774   |   0.2 |  0.18
Comm    | 0.091364   | 0.14959    | 0.23513    |  13.8 | 16.30
Output  | 0.00027996 | 0.00040391 | 0.00075917 |   0.0 |  0.04
Modify  | 0.0028397  | 0.0039247  | 0.0050072  |   1.7 |  0.43
Other   |            | 0.001611   |            |       |  0.18

Nlocal:        7.75000 ave           8 max           7 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost:        617.250 ave         621 max         612 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs:         0.00000 ave           0 max           0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:      1090.00 ave        1131 max         993 min
Histogram: 1 0 0 0 0 0 0 0 1 2

Total # of neighbors = 4360
Ave neighs/atom = 140.64516
Neighbor list builds = 53
Dangerous builds = 0

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

Total wall time: 0:00:00
