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 2 by 2 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 = 12.9876 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 10 458.96416 -4.372855 -4.4320938 -3.8642394 -0.56785436 -18030.197 12479.212 21.3 24.6 23.8162 20 745.46506 -4.3728583 -4.4690759 -3.9006637 -0.56841223 -17209.979 12479.212 21.3 24.6 23.8162 30 919.42182 -4.3729439 -4.4916142 -3.9225611 -0.56905307 -18503.561 12479.212 21.3 24.6 23.8162 40 967.18839 -4.3732195 -4.4980551 -3.9280005 -0.57005462 -27594.263 12479.212 21.3 24.6 23.8162 50 954.87724 -4.373215 -4.4964616 -3.9251111 -0.57135052 -23703.989 12479.212 21.3 24.6 23.8162 60 1053.1861 -4.3733731 -4.5093085 -3.9366603 -0.57264818 2655.0236 12479.212 21.3 24.6 23.8162 70 1183.3656 -4.3735981 -4.5263358 -3.9524581 -0.57387771 9399.6669 12479.212 21.3 24.6 23.8162 80 1248.7675 -4.3738256 -4.5350047 -3.959893 -0.57511172 12251.912 12479.212 21.3 24.6 23.8162 90 1294.7086 -4.3741275 -4.5412364 -3.9649951 -0.57624126 17340.618 12479.212 21.3 24.6 23.8162 100 1322.3053 -4.3743594 -4.5450302 -3.9676954 -0.57733479 21593.239 12479.212 21.3 24.6 23.8162 Loop time of 8.25897 on 4 procs for 100 steps with 682 atoms Pair time (%) = 3.15634 (38.2171) Neigh time (%) = 0.0382928 (0.463651) Comm time (%) = 0.7826 (9.47576) Outpt time (%) = 0.0133025 (0.161067) Other time (%) = 4.26844 (51.6824) Nlocal: 170.5 ave 235 max 113 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 3861.75 ave 4575 max 3157 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: 91328 ave 129873 max 56453 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 365312 Ave neighs/atom = 535.648 Neighbor list builds = 1 Dangerous builds = 0