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lammps/examples/comb/log.comb3.1Feb14.linux.4
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LAMMPS (11 May 2014)
# 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
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
10 478.0603 -2.3269803 -2.3886838 -1.8209127 -0.56777109 23710.285 17719.012 21.3 24.6 33.8162
20 814.80333 -2.3269776 -2.4321448 -1.8640442 -0.5681006 23470.546 17719.012 21.3 24.6 33.8162
30 1057.7976 -2.3270931 -2.4636237 -1.8952156 -0.56840806 21318.443 17719.012 21.3 24.6 33.8162
40 1181.0863 -2.3273291 -2.4797726 -1.9107617 -0.56901089 12287.617 17719.012 21.3 24.6 33.8162
50 1260.4426 -2.327182 -2.4898681 -1.9199876 -0.56988046 14920.176 17719.012 21.3 24.6 33.8162
60 1420.2752 -2.3273048 -2.5106206 -1.9398802 -0.57074041 34149.68 17719.012 21.3 24.6 33.8162
70 1637.2855 -2.3275266 -2.538852 -1.9673056 -0.57154647 48501.634 17719.012 21.3 24.6 33.8162
80 1842.2774 -2.3278122 -2.5655961 -1.9932476 -0.5723485 51133.322 17719.012 21.3 24.6 33.8162
90 2030.6604 -2.3282513 -2.5903498 -2.0173162 -0.57303362 50474.741 17719.012 21.3 24.6 33.8162
100 2148.8242 -2.3286078 -2.6059579 -2.0323384 -0.57361944 43730.685 17719.012 21.3 24.6 33.8162
Loop time of 8.04903 on 4 procs for 100 steps with 682 atoms
Pair time (%) = 2.56114 (31.8192)
Neigh time (%) = 0.022868 (0.284109)
Comm time (%) = 0.897084 (11.1452)
Outpt time (%) = 0.000355363 (0.00441498)
Other time (%) = 4.56758 (56.747)
Nlocal: 170.5 ave 259 max 100 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 2869 ave 3578 max 2147 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: 88809 ave 139203 max 48175 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 355236
Ave neighs/atom = 520.874
Neighbor list builds = 1
Dangerous builds = 0
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