forked from lijiext/lammps
74 lines
3.1 KiB
Groff
74 lines
3.1 KiB
Groff
LAMMPS (1 Feb 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 23.8162) with tilt (0 0 0)
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1 by 2 by 2 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 = 12.8135 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz
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0 300 -4.3728818 -4.411603 -3.8436746 -0.56792838 -21237.662 12479.212 21.3 24.6 23.8162
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10 458.94724 -4.372855 -4.4320916 -3.8642354 -0.56785622 -18031.328 12479.212 21.3 24.6 23.8162
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20 745.4043 -4.3728584 -4.4690682 -3.900652 -0.56841626 -17212.152 12479.212 21.3 24.6 23.8162
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30 919.29702 -4.3729441 -4.4915983 -3.9225391 -0.56905928 -18506.161 12479.212 21.3 24.6 23.8162
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40 966.9902 -4.3732198 -4.4980298 -3.9279672 -0.57006265 -27598.629 12479.212 21.3 24.6 23.8162
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50 954.6119 -4.3732154 -4.4964277 -3.925068 -0.5713597 -23707.986 12479.212 21.3 24.6 23.8162
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60 1052.8699 -4.3733735 -4.5092681 -3.9366105 -0.57265757 2649.3253 12479.212 21.3 24.6 23.8162
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70 1183.0233 -4.3735985 -4.526292 -3.9524058 -0.57388625 9391.824 12479.212 21.3 24.6 23.8162
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80 1248.4286 -4.373826 -4.5349614 -3.9598431 -0.5751183 12244.153 12479.212 21.3 24.6 23.8162
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90 1294.4259 -4.3741281 -4.5412004 -3.9649553 -0.57624518 17321.594 12479.212 21.3 24.6 23.8162
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100 1322.0463 -4.37436 -4.5449973 -3.9676616 -0.57733571 21583.518 12479.212 21.3 24.6 23.8162
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Loop time of 8.13762 on 4 procs for 100 steps with 682 atoms
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Pair time (%) = 3.10767 (38.189)
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Neigh time (%) = 0.038151 (0.468823)
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Comm time (%) = 0.765678 (9.40911)
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Outpt time (%) = 0.000375092 (0.00460936)
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Other time (%) = 4.22574 (51.9285)
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Nlocal: 170.5 ave 234 max 113 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 3861.75 ave 4574 max 3158 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 91328.5 ave 129432 max 56453 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 365314
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Ave neighs/atom = 535.651
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Neighbor list builds = 1
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Dangerous builds = 0
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