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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 6 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 = 7.29831 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -6.7733681 1.44 -6.7733681 0
500 -5.7453035 0.74861058 -5.7453035 41.389841
1000 -5.705678 0.72282844 -5.705678 103.50988
1500 -5.6815461 0.70737618 -5.6815461 67.281449
2000 -5.670333 0.70020832 -5.670333 46.616573
2500 -5.6686985 0.69923 -5.6686985 39.339357
3000 -5.6673062 0.69832708 -5.6673062 46.864815
3500 -5.6672842 0.698284 -5.6672842 94.274784
4000 -5.6675945 0.69849914 -5.6675945 99.886213
4500 -5.6666273 0.69785057 -5.6666273 97.454181
5000 -5.6667342 0.69793147 -5.6667342 101.76597
5500 -5.6667087 0.69793012 -5.6667087 41.739102
6000 -5.6660619 0.69753154 -5.6660619 35.381712
6500 -5.6658014 0.69730941 -5.6658014 35.519252
7000 -5.6666578 0.69789419 -5.6666578 38.96608
7500 -5.6671398 0.69818554 -5.6671398 108.40346
8000 -5.6669288 0.69808283 -5.6669288 102.83197
8500 -5.6664239 0.69771203 -5.6664239 108.23451
9000 -5.6669099 0.69804647 -5.6669099 104.74815
9500 -5.6671602 0.69820773 -5.6671602 107.47081
10000 -5.6670135 0.69812231 -5.6670135 104.91755
Loop time of 160.105 on 384 procs (64 MPI x 6 OpenMP) for 10000 steps with 1149984 atoms
Pair time (%) = 40.3227 (25.1852)
Neigh time (%) = 21.6127 (13.4991)
Comm time (%) = 88.7258 (55.4172)
Outpt time (%) = 0.0608253 (0.0379908)
Other time (%) = 9.38299 (5.86052)
Nlocal: 17968.5 ave 18035 max 17889 min
Histogram: 1 4 7 7 9 8 10 9 5 4
Nghost: 13242.4 ave 13305 max 13167 min
Histogram: 3 1 5 9 4 14 13 6 6 3
Neighs: 673939 ave 679681 max 666019 min
Histogram: 1 2 2 8 8 13 12 7 6 5
Total # of neighbors = 43132079
Ave neighs/atom = 37.5067
Neighbor list builds = 500
Dangerous builds = 0
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