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
# EIM benchmark
# if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single
# crystal can be annealed to the correct NaCl type of NaCl polycrystals

units		metal
atom_style      atomic

read_data       data.eim
  orthogonal box = (-0.5 -0.5 -0.5) to (71.58 143.66 71.58)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  32000 atoms
  reading velocities ...
  32000 velocities

pair_style      eim
pair_coeff      * * Na Cl ffield.eim Na Cl

neighbor	0.3 bin
neigh_modify    delay 0 every 1

timestep        0.0005
thermo_style    custom step pe pxx pyy pzz temp

velocity        all create 1400.0 43454 dist gaussian mom yes

fix             int all npt temp 1400.0 1400.0 0.1 aniso 0.0 0.0 0.1
# anneal in much longer run
#fix             int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1

run             100
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.906
  ghost atom cutoff = 7.906
  binsize = 3.953, bins = 19 37 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eim, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 17.72 | 17.72 | 17.72 Mbytes
Step PotEng Pxx Pyy Pzz Temp 
       0    -90567.58    -117883.6   -118039.81   -117894.07         1400 
     100   -91997.012   -4104.7052    -4138.276   -4145.8936    944.10136 
Loop time of 11.4536 on 1 procs for 100 steps with 32000 atoms

Performance: 0.377 ns/day, 63.631 hours/ns, 8.731 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    | 9.8277     | 9.8277     | 9.8277     |   0.0 | 85.80
Neigh   | 1.484      | 1.484      | 1.484      |   0.0 | 12.96
Comm    | 0.028584   | 0.028584   | 0.028584   |   0.0 |  0.25
Output  | 0.00023127 | 0.00023127 | 0.00023127 |   0.0 |  0.00
Modify  | 0.09791    | 0.09791    | 0.09791    |   0.0 |  0.85
Other   |            | 0.0152     |            |       |  0.13

Nlocal:    32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21505 ave 21505 max 21505 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.5839e+06 ave 1.5839e+06 max 1.5839e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1583901
Ave neighs/atom = 49.4969
Neighbor list builds = 37
Dangerous builds = 12
Total wall time: 0:00:11
