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lammps/examples/comb/log.15May15.comb3.g++.4
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LAMMPS (30 Apr 2015)
# Graphene-OH on Cu2O (110) surface
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.comb3-OHCCu
triclinic box = (0 0 0) to (21.3 24.6 33.8162) with tilt (0 0 0)
1 by 2 by 2 MPI processor grid
reading atoms ...
682 atoms
mass 1 16.0
mass 2 63.5
mass 3 1.00
mass 4 12.0
mass 5 12.0
pair_style comb3 polar_off
pair_coeff * * ffield.comb3 O Cu H C C
neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes
#dump 1 all cfg 10 *.cfg mass type xs ys zs id type q
#dump_modify 1 element O Cu H C C
fix 1 all nve
fix 2 all qeq/comb 10 1e-3 file fq.out
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz
thermo_modify norm yes
velocity all create 300.0 2398378
thermo 10
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 13
Memory usage per processor = 4.95436 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz
0 300 -2.3270126 -2.3657338 -1.7978067 -0.56792713 21594.196 17719.012 21.3 24.6 33.8162
10 482.6079 -2.3269914 -2.3892819 -1.8216169 -0.56766495 24609.01 17719.012 21.3 24.6 33.8162
20 820.79921 -2.3270402 -2.4329813 -1.8652644 -0.56771692 25602.163 17719.012 21.3 24.6 33.8162
30 1073.6779 -2.3271725 -2.4657527 -1.8979246 -0.56782817 24761.203 17719.012 21.3 24.6 33.8162
40 1204.9932 -2.3273986 -2.4829278 -1.9146138 -0.56831399 18340.932 17719.012 21.3 24.6 33.8162
50 1282.8038 -2.3273604 -2.4929327 -1.9238495 -0.56908322 19213.156 17719.012 21.3 24.6 33.8162
60 1457.03 -2.3276351 -2.5156949 -1.9458412 -0.5698537 36108.879 17719.012 21.3 24.6 33.8162
70 1688.2251 -2.3278888 -2.545789 -1.9752368 -0.57055225 48304.346 17719.012 21.3 24.6 33.8162
80 1888.57 -2.3281759 -2.5719348 -2.0006574 -0.57127734 49979.362 17719.012 21.3 24.6 33.8162
90 2014.3066 -2.3285494 -2.5885372 -2.0165723 -0.57196495 51270.039 17719.012 21.3 24.6 33.8162
100 2097.1576 -2.3288708 -2.5995522 -2.0269935 -0.57255868 43335.293 17719.012 21.3 24.6 33.8162
Loop time of 20.9145 on 4 procs for 100 steps with 682 atoms
Pair time (%) = 3.49486 (16.7102)
Neigh time (%) = 0 (0)
Comm time (%) = 1.26299 (6.03884)
Outpt time (%) = 0.000371218 (0.00177493)
Other time (%) = 16.1563 (77.2492)
Nlocal: 170.5 ave 245 max 100 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 2872 ave 3583 max 2157 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 88804 ave 131817 max 47999 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 355216
Ave neighs/atom = 520.845
Neighbor list builds = 0
Dangerous builds = 0
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