LAMMPS (29 Jun 2012)
# 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
  32000 atoms
  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
Memory usage per processor = 16.2156 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 17.9236 on 1 procs for 100 steps with 32000 atoms

Pair  time (%) = 15.6228 (87.1633)
Neigh time (%) = 2.00511 (11.187)
Comm  time (%) = 0.0502045 (0.280103)
Outpt time (%) = 0.000332117 (0.00185296)
Other time (%) = 0.245142 (1.36771)

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
