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LAMMPS (19 Nov 2010-ICMS)
# 3d Lennard-Jones melt using lj/cut
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 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 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 = 12.4815 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -6.7733681 1.44 -6.7733681 0
500 -5.7453038 0.74861098 -5.7453038 16.239389
1000 -5.7056929 0.7228418 -5.7056929 15.995057
1500 -5.6811575 0.70709837 -5.6811575 16.568193
2000 -5.6707467 0.70046983 -5.6707467 16.066311
2500 -5.6666561 0.69785619 -5.6666561 16.692436
3000 -5.6675502 0.69842651 -5.6675502 16.157879
3500 -5.6674615 0.69839408 -5.6674615 16.707696
4000 -5.6660659 0.69749403 -5.6660659 16.152701
4500 -5.6662811 0.69761377 -5.6662811 16.675579
5000 -5.6668682 0.69801362 -5.6668682 16.115171
5500 -5.6676032 0.69848068 -5.6676032 16.712858
6000 -5.6663012 0.69763252 -5.6663012 16.199111
6500 -5.6664318 0.69774672 -5.6664318 16.699279
7000 -5.6662768 0.69762866 -5.6662768 16.139453
7500 -5.6670137 0.6981533 -5.6670137 16.739454
8000 -5.66633 0.69764172 -5.66633 16.205115
8500 -5.6671065 0.69819172 -5.6671065 16.765871
9000 -5.6675794 0.69846407 -5.6675794 16.276091
9500 -5.666751 0.69795928 -5.666751 16.847801
10000 -5.6668692 0.69801669 -5.6668692 16.272332
Loop time of 609.514 on 32 procs (32 MPI x 1 OpenMP) for 10000 steps with 1149984 atoms
Pair time (%) = 488.827 (80.1995)
Neigh time (%) = 48.4963 (7.95657)
Comm time (%) = 48.2635 (7.91836)
Outpt time (%) = 0.0195579 (0.00320877)
Other time (%) = 23.9073 (3.92236)
Nlocal: 35937 ave 36045 max 35859 min
Histogram: 2 4 4 6 6 2 3 2 2 1
Nghost: 21247.7 ave 21339 max 21155 min
Histogram: 2 3 3 1 5 9 1 4 3 1
Neighs: 1.34774e+06 ave 1.35519e+06 max 1.33909e+06 min
Histogram: 4 1 0 2 8 4 2 6 1 4
Total # of neighbors = 43127648
Ave neighs/atom = 37.5028
Neighbor list builds = 500
Dangerous builds = 0
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