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lammps/couple/simple/log.simple.c++.1
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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 1 by 1 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 = 1.50139 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 0.00370193 on 1 procs for 10 steps with 256 atoms
Pair time (%) = 0.00340414 (91.9559)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000165701 (4.47607)
Outpt time (%) = 2.31266e-05 (0.624718)
Other time (%) = 0.000108957 (2.94326)
Nlocal: 256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1431 ave 1431 max 1431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9984 ave 9984 max 9984 min
Histogram: 1 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 = 1.50139 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 0.00365806 on 1 procs for 10 steps with 256 atoms
Pair time (%) = 0.0033741 (92.2375)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000161886 (4.42547)
Outpt time (%) = 1.09673e-05 (0.299811)
Other time (%) = 0.000111103 (3.03722)
Nlocal: 256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1431 ave 1431 max 1431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9952 ave 9952 max 9952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 9952
Ave neighs/atom = 38.875
Neighbor list builds = 0
Dangerous builds = 0
run 1
Memory usage per processor = 1.50139 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 0.000490904 on 1 procs for 1 steps with 256 atoms
Pair time (%) = 0.000452042 (92.0835)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (3.44828)
Outpt time (%) = 1.00136e-05 (2.03983)
Other time (%) = 1.19209e-05 (2.42836)
Nlocal: 256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1431 ave 1431 max 1431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9705 ave 9705 max 9705 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 9705
Ave neighs/atom = 37.9102
Neighbor list builds = 0
Dangerous builds = 0
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