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