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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 7 processor grid
using 1 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 = 5.38111 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -6.7733681 1.44 -6.7733681 0
500 -5.7453038 0.74861098 -5.7453038 57.459508
1000 -5.7056929 0.7228418 -5.7056929 58.239504
1500 -5.6811575 0.70709837 -5.6811575 59.682445
2000 -5.6707467 0.70046965 -5.6707467 58.455206
2500 -5.6666637 0.69786464 -5.6666637 60.051376
3000 -5.6680323 0.69879285 -5.6680323 58.418168
3500 -5.666059 0.69746587 -5.666059 59.995186
4000 -5.6673121 0.69830941 -5.6673121 58.57957
4500 -5.6672723 0.69827888 -5.6672723 59.956396
5000 -5.6673979 0.69837292 -5.6673979 58.887508
5500 -5.6668215 0.69801639 -5.6668215 59.887138
6000 -5.6662527 0.69761464 -5.6662527 58.525875
6500 -5.6671889 0.69822374 -5.6671889 60.009284
7000 -5.6677539 0.69859852 -5.6677539 58.549956
7500 -5.6671941 0.69823612 -5.6671941 60.115467
8000 -5.6670876 0.69817451 -5.6670876 58.813394
8500 -5.6665258 0.69780879 -5.6665258 59.89008
9000 -5.6670281 0.69811381 -5.6670281 58.418907
9500 -5.6670804 0.6981596 -5.6670804 59.930639
10000 -5.66725 0.69829526 -5.66725 58.363719
Loop time of 169.201 on 112 procs (112 MPI x 1 OpenMP) for 10000 steps with 1149984 atoms
Pair time (%) = 106.82 (63.1319)
Neigh time (%) = 13.0004 (7.68341)
Comm time (%) = 39.6614 (23.4404)
Outpt time (%) = 0.0240668 (0.0142238)
Other time (%) = 9.69532 (5.73005)
Nlocal: 10267.7 ave 10350 max 10213 min
Histogram: 7 8 15 22 30 21 5 3 0 1
Nghost: 9813.86 ave 9871 max 9729 min
Histogram: 1 2 4 8 18 27 19 19 7 7
Neighs: 385082 ave 390172 max 379137 min
Histogram: 1 2 11 11 20 27 19 11 6 4
Total # of neighbors = 43129130
Ave neighs/atom = 37.5041
Neighbor list builds = 500
Dangerous builds = 0
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