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lammps/bench-nsf/lj/log.lj-cpu-6m1t-kraken
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LAMMPS (19 Nov 2010-ICMS)
# 3d Lennard-Jones melt using lj/cut
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
create_atoms 1 box
Created 1149984 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
timestep 0.003
thermo_style custom step pe temp evdwl spcpu
thermo 500
run 10000
Memory usage per processor = 1.97599 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -6.7733681 1.44 -6.7733681 0
500 -5.7453038 0.74861098 -5.7453038 135.09559
1000 -5.7056929 0.7228418 -5.7056929 124.98328
1500 -5.6811575 0.70709837 -5.6811575 44.927645
2000 -5.670748 0.70047034 -5.670748 20.889902
2500 -5.6666442 0.69785015 -5.6666442 26.523956
3000 -5.6674247 0.69838281 -5.6674247 142.73672
3500 -5.6676877 0.6985676 -5.6676877 142.20993
4000 -5.6671927 0.69822539 -5.6671927 135.22596
4500 -5.66745 0.69841352 -5.66745 144.12561
5000 -5.667223 0.69825724 -5.667223 146.80343
5500 -5.6664762 0.69775056 -5.6664762 118.57479
6000 -5.6677769 0.69861009 -5.6677769 44.586706
6500 -5.6668415 0.69800256 -5.6668415 21.398548
7000 -5.6661927 0.69756037 -5.6661927 90.530227
7500 -5.6662374 0.69758821 -5.6662374 30.536943
8000 -5.6668897 0.6980529 -5.6668897 27.576953
8500 -5.6677776 0.69863014 -5.6677776 23.385198
9000 -5.667354 0.69834988 -5.667354 21.835109
9500 -5.6674066 0.69838202 -5.6674066 100.2291
10000 -5.6672701 0.69827253 -5.6672701 142.35634
Loop time of 210.814 on 384 procs for 10000 steps with 1149984 atoms
Pair time (%) = 35.5887 (16.8816)
Neigh time (%) = 3.55908 (1.68826)
Comm time (%) = 169.902 (80.5933)
Outpt time (%) = 0.228311 (0.1083)
Other time (%) = 1.53591 (0.728562)
Nlocal: 2994.75 ave 3033 max 2958 min
Histogram: 2 18 41 63 82 57 74 30 10 7
Nghost: 4699.02 ave 4759 max 4605 min
Histogram: 1 0 5 12 52 109 107 78 14 6
Neighs: 112315 ave 114856 max 110011 min
Histogram: 3 25 40 62 87 70 54 26 13 4
Total # of neighbors = 43128941
Ave neighs/atom = 37.5039
Neighbor list builds = 500
Dangerous builds = 0
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