LAMMPS (5 Nov 2013) # 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 23.8162) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid 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 = 25.5933 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz 0 300 -4.3728818 -4.411603 -3.8436746 -0.56792838 -21237.662 12479.212 21.3 24.6 23.8162 10 458.62564 -4.3728548 -4.4320499 -3.8642328 -0.56781711 -18048.055 12479.212 21.3 24.6 23.8162 20 744.81494 -4.3728588 -4.4689925 -3.9006671 -0.56832542 -17246.791 12479.212 21.3 24.6 23.8162 30 918.51338 -4.3729447 -4.4914978 -3.92258 -0.5689178 -18547.495 12479.212 21.3 24.6 23.8162 40 966.08747 -4.3732206 -4.4979141 -3.9280403 -0.56987377 -27675.956 12479.212 21.3 24.6 23.8162 50 953.7008 -4.3732162 -4.4963109 -3.9251828 -0.57112816 -23768.538 12479.212 21.3 24.6 23.8162 60 1051.9611 -4.3733738 -4.509151 -3.9367614 -0.57238959 2567.532 12479.212 21.3 24.6 23.8162 70 1182.0586 -4.3735982 -4.5261673 -3.9525774 -0.57358987 9288.2917 12479.212 21.3 24.6 23.8162 80 1247.345 -4.3738251 -4.5348207 -3.960019 -0.57480169 12178.117 12479.212 21.3 24.6 23.8162 90 1293.7474 -4.3741289 -4.5411137 -3.9651965 -0.57591714 17036.28 12479.212 21.3 24.6 23.8162 100 1320.6233 -4.3743569 -4.5448106 -3.9678065 -0.57700407 21564.551 12479.212 21.3 24.6 23.8162 Loop time of 18.5723 on 1 procs for 100 steps with 682 atoms Pair time (%) = 8.42377 (45.3568) Neigh time (%) = 0.0747871 (0.402682) Comm time (%) = 0.00560045 (0.0301549) Outpt time (%) = 0.0121541 (0.0654423) Other time (%) = 10.0559 (54.145) Nlocal: 682 ave 682 max 682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6390 ave 6390 max 6390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365302 ave 365302 max 365302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365302 Ave neighs/atom = 535.633 Neighbor list builds = 1 Dangerous builds = 0