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 4 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 = 4.81914 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 4.64014 on 4 procs for 100 steps with 32000 atoms

Pair  time (%) = 4.00505 (86.3132)
Neigh time (%) = 0.510816 (11.0086)
Comm  time (%) = 0.0515542 (1.11105)
Outpt time (%) = 0.000117719 (0.00253697)
Other time (%) = 0.0726004 (1.56462)

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    9460.25 ave 9469 max 9449 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Neighs:    395975 ave 397239 max 394616 min
Histogram: 1 0 0 1 0 0 0 1 0 1

Total # of neighbors = 1583901
Ave neighs/atom = 49.4969
Neighbor list builds = 37
Dangerous builds = 12
