LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 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 1 by 1 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 Reading potential file lib.comb3 with DATE: 2014-02-01 Reading potential file ffield.comb3 with DATE: 2014-02-01 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 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 binsize = 6.5, bins = 4 4 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair comb3, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.04 | 12.04 | 12.04 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz 0 300 -4.5167776 -4.5554988 -3.9875717 -0.56792713 -19801.669 17719.012 21.3 24.6 33.8162 10 467.10265 -4.5167723 -4.5770615 -4.0093169 -0.56774462 -15438.86 17719.012 21.3 24.6 33.8162 20 732.82159 -4.5169309 -4.6115167 -4.0435338 -0.56798291 -12197.607 17719.012 21.3 24.6 33.8162 30 906.42367 -4.517088 -4.6340807 -4.0657272 -0.56835345 -8825.2434 17719.012 21.3 24.6 33.8162 40 957.57065 -4.5172533 -4.6408475 -4.0717295 -0.56911807 -12551.812 17719.012 21.3 24.6 33.8162 50 920.31413 -4.517436 -4.6362215 -4.0660108 -0.57021068 -11911.093 17719.012 21.3 24.6 33.8162 60 1003.2 -4.5176403 -4.647124 -4.0757679 -0.57135607 1337.5658 17719.012 21.3 24.6 33.8162 70 1123.7779 -4.5178574 -4.6629041 -4.0904309 -0.57247327 7171.1488 17719.012 21.3 24.6 33.8162 80 1188.3196 -4.518095 -4.6714721 -4.0978283 -0.57364387 12411.934 17719.012 21.3 24.6 33.8162 90 1193.9207 -4.5183329 -4.672433 -4.0976379 -0.57479504 15405.848 17719.012 21.3 24.6 33.8162 100 1197.343 -4.5185478 -4.6730896 -4.0971431 -0.57594648 17853.038 17719.012 21.3 24.6 33.8162 Loop time of 32.3303 on 1 procs for 100 steps with 682 atoms Performance: 0.053 ns/day, 449.032 hours/ns, 3.093 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3833 | 8.3833 | 8.3833 | 0.0 | 25.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003716 | 0.003716 | 0.003716 | 0.0 | 0.01 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 23.942 | 23.942 | 23.942 | 0.0 | 74.05 Other | | 0.001301 | | | 0.00 Nlocal: 682 ave 682 max 682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4154 ave 4154 max 4154 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: 355216 ave 355216 max 355216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355216 Ave neighs/atom = 520.845 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:34