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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 8 by 6 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 = 3.33228 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -6.7733681 1.44 -6.7733681 0
500 -5.7453039 0.74861104 -5.7453039 27.981643
1000 -5.705674 0.72282977 -5.705674 33.926408
1500 -5.6808579 0.70689384 -5.6808579 146.55691
2000 -5.670845 0.70054048 -5.670845 142.72604
2500 -5.6681275 0.69881615 -5.6681275 142.37259
3000 -5.6665741 0.6978358 -5.6665741 129.94816
3500 -5.6673587 0.69835173 -5.6673587 56.596414
4000 -5.6665673 0.69781142 -5.6665673 40.342648
4500 -5.6662604 0.69762598 -5.6662604 28.933025
5000 -5.6670212 0.69811653 -5.6670212 31.657894
5500 -5.667485 0.6984088 -5.667485 26.383801
6000 -5.6675686 0.69847486 -5.6675686 35.32297
6500 -5.6662652 0.69762811 -5.6662652 144.91842
7000 -5.6660554 0.69748535 -5.6660554 137.80354
7500 -5.667829 0.69864786 -5.667829 134.87512
8000 -5.6671822 0.69822808 -5.6671822 144.77789
8500 -5.6676895 0.69858645 -5.6676895 139.83241
9000 -5.6679055 0.6987055 -5.6679055 139.73369
9500 -5.6665736 0.69781552 -5.6665736 134.31671
10000 -5.6661844 0.69757945 -5.6661844 132.07213
Loop time of 163.192 on 384 procs (192 MPI x 2 OpenMP) for 10000 steps with 1149984 atoms
Pair time (%) = 34.62 (21.2142)
Neigh time (%) = 7.17464 (4.39643)
Comm time (%) = 117.99 (72.3013)
Outpt time (%) = 0.110386 (0.0676419)
Other time (%) = 3.2971 (2.02038)
Nlocal: 5989.5 ave 6028 max 5941 min
Histogram: 5 6 13 24 27 32 27 34 17 7
Nghost: 7183.06 ave 7245 max 7119 min
Histogram: 1 4 20 30 36 38 37 13 9 4
Neighs: 224655 ave 227400 max 221036 min
Histogram: 3 7 10 19 28 41 32 19 18 15
Total # of neighbors = 43133703
Ave neighs/atom = 37.5081
Neighbor list builds = 500
Dangerous builds = 0
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