74 lines
3.1 KiB
Groff
74 lines
3.1 KiB
Groff
LAMMPS (11 May 2014)
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# Graphene-OH on Cu2O (110) surface
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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read_data data.comb3-OHCCu
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triclinic box = (0 0 0) to (21.3 24.6 33.8162) with tilt (0 0 0)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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682 atoms
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mass 1 16.0
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mass 2 63.5
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mass 3 1.00
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mass 4 12.0
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mass 5 12.0
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pair_style comb3 polar_off
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pair_coeff * * ffield.comb3 O Cu H C C
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neighbor 2.0 bin
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neigh_modify every 1 delay 0 check yes
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#dump 1 all cfg 10 *.cfg mass type xs ys zs id type q
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#dump_modify 1 element O Cu H C C
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fix 1 all nve
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fix 2 all qeq/comb 10 1e-3 file fq.out
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timestep 0.00020
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thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz
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thermo_modify norm yes
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velocity all create 300.0 2398378
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thermo 10
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run 100
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Memory usage per processor = 4.47117 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz
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0 300 -2.3270126 -2.3657338 -1.7978067 -0.56792713 21594.196 17719.012 21.3 24.6 33.8162
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10 478.0603 -2.3269803 -2.3886838 -1.8209127 -0.56777109 23710.285 17719.012 21.3 24.6 33.8162
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20 814.80333 -2.3269776 -2.4321448 -1.8640442 -0.5681006 23470.546 17719.012 21.3 24.6 33.8162
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30 1057.7976 -2.3270931 -2.4636237 -1.8952156 -0.56840806 21318.443 17719.012 21.3 24.6 33.8162
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40 1181.0863 -2.3273291 -2.4797726 -1.9107617 -0.56901089 12287.617 17719.012 21.3 24.6 33.8162
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50 1260.4426 -2.327182 -2.4898681 -1.9199876 -0.56988046 14920.176 17719.012 21.3 24.6 33.8162
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60 1420.2752 -2.3273048 -2.5106206 -1.9398802 -0.57074041 34149.68 17719.012 21.3 24.6 33.8162
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70 1637.2855 -2.3275266 -2.538852 -1.9673056 -0.57154647 48501.634 17719.012 21.3 24.6 33.8162
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80 1842.2774 -2.3278122 -2.5655961 -1.9932476 -0.5723485 51133.322 17719.012 21.3 24.6 33.8162
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90 2030.6604 -2.3282513 -2.5903498 -2.0173162 -0.57303362 50474.741 17719.012 21.3 24.6 33.8162
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100 2148.8242 -2.3286078 -2.6059579 -2.0323384 -0.57361944 43730.685 17719.012 21.3 24.6 33.8162
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Loop time of 17.3159 on 1 procs for 100 steps with 682 atoms
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Pair time (%) = 7.25847 (41.918)
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Neigh time (%) = 0.0360692 (0.208301)
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Comm time (%) = 0.00386763 (0.0223357)
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Outpt time (%) = 0.000226736 (0.00130941)
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Other time (%) = 10.0172 (57.85)
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Nlocal: 682 ave 682 max 682 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 4150 ave 4150 max 4150 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 355236 ave 355236 max 355236 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 355236
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Ave neighs/atom = 520.874
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Neighbor list builds = 1
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Dangerous builds = 0
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