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lammps/bench-nsf/lj/log.lj-cpu-longhorn
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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 93.95471
1000 -5.7056929 0.7228418 -5.7056929 93.825247
1500 -5.6811575 0.70709837 -5.6811575 98.151511
2000 -5.6707466 0.70046971 -5.6707466 95.5895
2500 -5.6666155 0.69783287 -5.6666155 98.684555
3000 -5.6664604 0.69774938 -5.6664604 96.344703
3500 -5.6669546 0.69808112 -5.6669546 99.093116
4000 -5.667227 0.69826302 -5.667227 95.792178
4500 -5.6665366 0.69781669 -5.6665366 98.802629
5000 -5.6665675 0.69782735 -5.6665675 96.707088
5500 -5.6662589 0.69762288 -5.6662589 99.504563
6000 -5.6671672 0.69822086 -5.6671672 96.078129
6500 -5.6678599 0.69867972 -5.6678599 99.261415
7000 -5.6659714 0.69744191 -5.6659714 96.026077
7500 -5.6678503 0.69863629 -5.6678503 99.124417
8000 -5.6664038 0.69767418 -5.6664038 96.063377
8500 -5.6666279 0.69786575 -5.6666279 99.223656
9000 -5.6665216 0.69777999 -5.6665216 96.2267
9500 -5.6674689 0.69842074 -5.6674689 98.781649
10000 -5.6654942 0.69711997 -5.6654942 96.033376
Loop time of 102.953 on 128 procs for 10000 steps with 1149984 atoms
Pair time (%) = 78.1061 (75.8658)
Neigh time (%) = 9.66434 (9.38713)
Comm time (%) = 11.7856 (11.4475)
Outpt time (%) = 0.0117689 (0.0114314)
Other time (%) = 3.38527 (3.28817)
Nlocal: 8984.25 ave 9042 max 8922 min
Histogram: 3 2 9 17 34 22 18 10 9 4
Nghost: 9247.27 ave 9318 max 9175 min
Histogram: 7 4 7 18 27 25 19 8 7 6
Neighs: 336998 ave 340954 max 331663 min
Histogram: 1 1 9 11 25 22 27 21 4 7
Total # of neighbors = 43135757
Ave neighs/atom = 37.5099
Neighbor list builds = 500
Dangerous builds = 0
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