LAMMPS (20 Sep 2010)
# 3d Lennard-Jones melt



units		lj

atom_style	atomic

atom_modify	map array



lattice		fcc 0.8442

Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 4 0 4 0 4

create_box	1 box

Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838)
  1 by 2 by 2 processor grid
create_atoms	1 box

Created 256 atoms
mass		1 1.0



velocity	all create 1.44 87287 loop geom



pair_style	lj/cut 2.5

pair_coeff	1 1 1.0 1.0 2.5



neighbor	0.3 bin

neigh_modify	delay 0 every 20 check no



fix		1 all nve



run		10

Memory usage per processor = 1.48354 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733681            0   -4.6218056   -5.0244179 
      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
Loop time of 0.00202775 on 4 procs for 10 steps with 256 atoms

Pair  time (%) = 0.00085938 (42.381)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00108671 (53.592)
Outpt time (%) = 2.79546e-05 (1.3786)
Other time (%) = 5.37038e-05 (2.64844)

Nlocal:    64 ave 64 max 64 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    843 ave 843 max 843 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    2496 ave 2496 max 2496 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9984
Ave neighs/atom = 39
Neighbor list builds = 0
Dangerous builds = 0


run 10
Memory usage per processor = 1.48354 Mbytes
Step Temp E_pair E_mol TotEng Press 
      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
      20    0.6239063    -5.557644            0   -4.6254403   0.97451173 
Loop time of 0.00224167 on 4 procs for 10 steps with 256 atoms

Pair  time (%) = 0.000862718 (38.4855)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00127524 (56.888)
Outpt time (%) = 5.19753e-05 (2.31859)
Other time (%) = 5.17368e-05 (2.30796)

Nlocal:    64 ave 69 max 59 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost:    843 ave 848 max 838 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs:    2488 ave 2745 max 2319 min
Histogram: 1 0 1 1 0 0 0 0 0 1

Total # of neighbors = 9952
Ave neighs/atom = 38.875
Neighbor list builds = 0
Dangerous builds = 0
run 1
Memory usage per processor = 1.48354 Mbytes
Step Temp E_pair E_mol TotEng Press 
      20    0.6239063   -5.5404291            0   -4.6082254    1.0394285 
      21   0.63845863   -5.5628733            0   -4.6089263   0.99398278 
Loop time of 0.000325441 on 4 procs for 1 steps with 256 atoms

Pair  time (%) = 0.000120759 (37.1062)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000165045 (50.7143)
Outpt time (%) = 2.86698e-05 (8.80952)
Other time (%) = 1.09673e-05 (3.36996)

Nlocal:    64 ave 70 max 58 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Nghost:    843 ave 849 max 837 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Neighs:    2426.25 ave 2704 max 2229 min
Histogram: 1 0 1 1 0 0 0 0 0 1

Total # of neighbors = 9705
Ave neighs/atom = 37.9102
Neighbor list builds = 0
Dangerous builds = 0