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lammps/bench-nsf/lj/log.lj-cpu-2m1t-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 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 = 3.90622 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -6.7733681 1.44 -6.7733681 0
500 -5.7453038 0.74861098 -5.7453038 66.685998
1000 -5.7056929 0.7228418 -5.7056929 67.544675
1500 -5.6811575 0.70709837 -5.6811575 69.337241
2000 -5.6707466 0.70046964 -5.6707466 40.336119
2500 -5.6666412 0.69785074 -5.6666412 28.523595
3000 -5.667378 0.69833524 -5.667378 30.551465
3500 -5.6668107 0.69798237 -5.6668107 33.734572
4000 -5.6664063 0.69772438 -5.6664063 54.199654
4500 -5.6666972 0.69792843 -5.6666972 67.8495
5000 -5.6674817 0.69844304 -5.6674817 69.351322
5500 -5.6674779 0.69843412 -5.6674779 68.340638
6000 -5.6677043 0.69859767 -5.6677043 67.865663
6500 -5.6664014 0.69771797 -5.6664014 69.675282
7000 -5.6673506 0.69834751 -5.6673506 69.052639
7500 -5.6667082 0.69789355 -5.6667082 70.27316
8000 -5.6671105 0.69816142 -5.6671105 58.455937
8500 -5.6667015 0.69791738 -5.6667015 31.884209
9000 -5.6661228 0.69753019 -5.6661228 31.510741
9500 -5.6664752 0.69777848 -5.6664752 29.140455
10000 -5.6662421 0.69760781 -5.6662421 43.674011
Loop time of 211.953 on 128 procs for 10000 steps with 1149984 atoms
Pair time (%) = 108.292 (51.0922)
Neigh time (%) = 10.8074 (5.09895)
Comm time (%) = 88.1673 (41.5975)
Outpt time (%) = 0.0773513 (0.0364945)
Other time (%) = 4.60976 (2.17489)
Nlocal: 8984.25 ave 9047 max 8930 min
Histogram: 6 9 10 28 18 21 21 10 3 2
Nghost: 9246.7 ave 9300 max 9185 min
Histogram: 5 5 9 15 14 29 16 20 11 4
Neighs: 336955 ave 340896 max 332279 min
Histogram: 3 4 7 16 22 17 27 18 10 4
Total # of neighbors = 43130204
Ave neighs/atom = 37.505
Neighbor list builds = 500
Dangerous builds = 0
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