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lammps/bench-nsf/lj/log.lj-cpu-1m1t-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)
4 by 4 by 4 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 = 7.29745 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -6.7733681 1.44 -6.7733681 0
500 -5.7453038 0.74861098 -5.7453038 22.921992
1000 -5.7056929 0.7228418 -5.7056929 36.12051
1500 -5.6811575 0.70709838 -5.6811575 30.775581
2000 -5.6707469 0.70046966 -5.6707469 23.313841
2500 -5.6666322 0.6978452 -5.6666322 22.788858
3000 -5.6677609 0.69860948 -5.6677609 22.193373
3500 -5.6667507 0.69794596 -5.6667507 23.408993
4000 -5.6665094 0.69776105 -5.6665094 35.126669
4500 -5.6677821 0.69861492 -5.6677821 37.839959
5000 -5.668739 0.69924599 -5.668739 36.578377
5500 -5.6671765 0.69821368 -5.6671765 37.822315
6000 -5.6672941 0.69829282 -5.6672941 29.748019
6500 -5.6676822 0.69857542 -5.6676822 21.628022
7000 -5.667226 0.69826369 -5.667226 20.013367
7500 -5.6679172 0.69871959 -5.6679172 35.847988
8000 -5.6669504 0.69809347 -5.6669504 36.768396
8500 -5.6668931 0.69803475 -5.6668931 37.467711
9000 -5.6664079 0.69771107 -5.6664079 35.758547
9500 -5.6675944 0.69848364 -5.6675944 25.218371
10000 -5.666401 0.69769925 -5.666401 22.074053
Loop time of 355.776 on 64 procs for 10000 steps with 1149984 atoms
Pair time (%) = 213.978 (60.1441)
Neigh time (%) = 22.1191 (6.21714)
Comm time (%) = 110.979 (31.1935)
Outpt time (%) = 0.111943 (0.0314646)
Other time (%) = 8.58759 (2.41377)
Nlocal: 17968.5 ave 18065 max 17899 min
Histogram: 5 6 9 11 12 7 6 5 1 2
Nghost: 13244.3 ave 13322 max 13157 min
Histogram: 3 3 5 4 14 7 14 6 6 2
Neighs: 673898 ave 680530 max 666547 min
Histogram: 2 3 6 6 13 8 13 7 5 1
Total # of neighbors = 43129483
Ave neighs/atom = 37.5044
Neighbor list builds = 500
Dangerous builds = 0
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