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lammps/couple/simple/log.simple.c++.4
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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
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