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LAMMPS (19 Nov 2010-ICMS)
# 3d Lennard-Jones melt using lj/cut/omp
units lj
atom_style atomic
newton on
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region box block 0 ${len} 0 ${len} 0 ${len}
region box block 0 66.0 0 ${len} 0 ${len}
region box block 0 66.0 0 66.0 0 ${len}
region box block 0 66.0 0 66.0 0 66.0
create_box 1 box
Created orthogonal box = (0 0 0) to (110.853 110.853 110.853)
6 by 8 by 8 processor grid
using 1 OpenMP thread(s) per MPI task
create_atoms 1 box
Created 1149984 atoms
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut/omp 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
timestep 0.003
thermo_style custom step pe temp evdwl spcpu
thermo 500
run 10000
Memory usage per processor = 1.9765 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -6.7733681 1.44 -6.7733681 0
500 -5.7453038 0.74861098 -5.7453038 148.50421
1000 -5.7056929 0.72284181 -5.7056929 148.69335
1500 -5.6811575 0.70709837 -5.6811575 151.70855
2000 -5.6707453 0.70046869 -5.6707453 142.80887
2500 -5.6667213 0.69790635 -5.6667213 149.51398
3000 -5.6674408 0.6983934 -5.6674408 148.91119
3500 -5.6667516 0.6979423 -5.6667516 144.52659
4000 -5.666729 0.69791984 -5.666729 142.53416
4500 -5.6662032 0.69758355 -5.6662032 41.938843
5000 -5.6672438 0.69827558 -5.6672438 23.36396
5500 -5.667293 0.69831777 -5.667293 25.406487
6000 -5.666917 0.69805254 -5.666917 141.02745
6500 -5.6670025 0.69813316 -5.6670025 132.93351
7000 -5.6674881 0.69842158 -5.6674881 147.50502
7500 -5.6673828 0.69834732 -5.6673828 149.91628
8000 -5.6667787 0.69795081 -5.6667787 146.81968
8500 -5.6666804 0.69788223 -5.6666804 153.46391
9000 -5.6662503 0.69761325 -5.6662503 138.15093
9500 -5.6669502 0.69808367 -5.6669502 152.33658
10000 -5.6668565 0.69801163 -5.6668565 144.52074
Loop time of 111.255 on 384 procs (384 MPI x 1 OpenMP) for 10000 steps with 1149984 atoms
Pair time (%) = 32.3626 (29.0886)
Neigh time (%) = 3.5271 (3.17027)
Comm time (%) = 73.7227 (66.2645)
Outpt time (%) = 0.0993944 (0.0893391)
Other time (%) = 1.54343 (1.38728)
Nlocal: 2994.75 ave 3043 max 2950 min
Histogram: 3 13 32 62 105 82 57 18 9 3
Nghost: 4699.98 ave 4753 max 4629 min
Histogram: 2 2 19 45 54 101 70 48 33 10
Neighs: 112324 ave 115529 max 110045 min
Histogram: 9 25 60 83 92 65 31 17 0 2
Total # of neighbors = 43132490
Ave neighs/atom = 37.507
Neighbor list builds = 500
Dangerous builds = 0
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