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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)
4 by 4 by 4 processor grid
using 2 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 = 7.29803 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -6.7733681 1.44 -6.7733681 0
500 -5.7453035 0.74861058 -5.7453035 49.90372
1000 -5.705678 0.72282844 -5.705678 49.104772
1500 -5.681546 0.70737617 -5.681546 51.170221
2000 -5.6703344 0.70020911 -5.6703344 49.475443
2500 -5.6687525 0.69926631 -5.6687525 52.010951
3000 -5.6674946 0.69843896 -5.6674946 50.037413
3500 -5.6673965 0.698366 -5.6673965 52.238913
4000 -5.6665215 0.69779372 -5.6665215 49.715947
4500 -5.6675125 0.6984436 -5.6675125 52.044701
5000 -5.6668754 0.69803687 -5.6668754 49.915095
5500 -5.667408 0.69837232 -5.667408 51.965605
6000 -5.6676171 0.69851579 -5.6676171 49.961824
6500 -5.6669423 0.6980662 -5.6669423 50.354156
7000 -5.6672411 0.69826313 -5.6672411 43.929382
7500 -5.6678592 0.69866247 -5.6678592 46.205601
8000 -5.6669403 0.69808705 -5.6669403 44.733358
8500 -5.6670666 0.69816129 -5.6670666 52.092004
9000 -5.6675524 0.69848912 -5.6675524 49.807087
9500 -5.667542 0.69845501 -5.667542 52.254341
10000 -5.6666935 0.6978836 -5.6666935 50.120962
Loop time of 201.059 on 128 procs (64 MPI x 2 OpenMP) for 10000 steps with 1149984 atoms
Pair time (%) = 109.722 (54.5722)
Neigh time (%) = 22.6503 (11.2655)
Comm time (%) = 52.7536 (26.2379)
Outpt time (%) = 0.0215752 (0.0107308)
Other time (%) = 15.9112 (7.91371)
Nlocal: 17968.5 ave 18052 max 17893 min
Histogram: 2 2 5 16 13 12 7 3 1 3
Nghost: 13246.3 ave 13345 max 13165 min
Histogram: 2 3 11 9 14 13 6 3 1 2
Neighs: 673894 ave 680412 max 668693 min
Histogram: 5 4 10 14 6 7 8 4 4 2
Total # of neighbors = 43129186
Ave neighs/atom = 37.5042
Neighbor list builds = 500
Dangerous builds = 0
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