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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)
2 by 4 by 4 processor grid
using 4 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 = 12.4822 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -6.7733681 1.44 -6.7733681 0
500 -5.7453058 0.74861234 -5.7453058 31.053902
1000 -5.7058619 0.72295551 -5.7058619 30.28101
1500 -5.6818677 0.70758156 -5.6818677 33.689133
2000 -5.6701105 0.70008179 -5.6701105 31.723537
2500 -5.6677798 0.69861716 -5.6677798 34.095058
3000 -5.6677814 0.69860651 -5.6677814 31.677989
3500 -5.6666476 0.69785696 -5.6666476 34.287572
4000 -5.6670086 0.69812709 -5.6670086 31.895139
4500 -5.6672711 0.69827983 -5.6672711 34.364991
5000 -5.6668166 0.69797446 -5.6668166 31.959025
5500 -5.6661924 0.69756215 -5.6661924 34.228191
6000 -5.6679537 0.69873252 -5.6679537 31.959548
6500 -5.6673856 0.6983573 -5.6673856 34.224151
7000 -5.6663467 0.6976877 -5.6663467 31.803874
7500 -5.6661685 0.69753785 -5.6661685 34.256141
8000 -5.6662604 0.69763863 -5.6662604 31.865496
8500 -5.6668708 0.69803412 -5.6668708 34.112681
9000 -5.6667759 0.69796303 -5.6667759 31.837678
9500 -5.6674079 0.69835153 -5.6674079 34.120291
10000 -5.665688 0.69722135 -5.665688 31.828142
Loop time of 305.714 on 128 procs (32 MPI x 4 OpenMP) for 10000 steps with 1149984 atoms
Pair time (%) = 150.458 (49.2155)
Neigh time (%) = 50.5484 (16.5346)
Comm time (%) = 65.8782 (21.549)
Outpt time (%) = 0.0175584 (0.00574343)
Other time (%) = 38.8111 (12.6952)
Nlocal: 35937 ave 36001 max 35834 min
Histogram: 1 2 1 1 2 8 3 6 6 2
Nghost: 21246.1 ave 21327 max 21161 min
Histogram: 1 2 2 6 5 5 5 2 2 2
Neighs: 1.34774e+06 ave 1.35776e+06 max 1.33837e+06 min
Histogram: 1 1 6 4 5 6 3 3 2 1
Total # of neighbors = 43127752
Ave neighs/atom = 37.5029
Neighbor list builds = 500
Dangerous builds = 0
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