LAMMPS (09 Jan 2020) #Initialisation units nano dimension 3 boundary p p p atom_style full comm_modify cutoff 11.0 neighbor 7.80 bin newton on #Read data read_data cnt.data orthogonal box = (0 0 0) to (600 600 60) 1 by 1 by 1 MPI processor grid reading atoms ... 500 atoms scanning bonds ... 1 = max bonds/atom scanning angles ... 1 = max angles/atom reading bonds ... 498 bonds reading angles ... 496 angles 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000180006 secs read_data CPU = 0.00125766 secs replicate 1 2 2 orthogonal box = (0 0 0) to (600 1200 120) 1 by 1 by 1 MPI processor grid 2000 atoms 1992 bonds 1984 angles 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.00054121 secs replicate CPU = 0.000902414 secs #Force field bond_style harmonic bond_coeff 1 268896.77 2.0 angle_style harmonic angle_coeff 1 46562.17 180.0 pair_style mesocnt pair_coeff * * 10_10.cnt Reading potential file 10_10.cnt with DATE: 2020-01-13 #Output thermo 1000 dump xyz all xyz 1000 cnt.xyz #Simulation setup timestep 1.0e-05 #Nose-Hoover thermostat fix nvt all nvt temp 300 300 0.001 run 10000 WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:226) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.177 ghost atom cutoff = 11 binsize = 5.0885, bins = 118 236 24 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair mesocnt, perpetual attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.21 | 11.21 | 11.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4632.0136 5.7939238e-17 -4632.0136 -0.00015032304 1000 298.82235 -19950.274 13208.089 5628.7024 -0.0056205182 2000 300.43933 -28320.212 11980.296 -3902.0877 -0.0045324757 3000 300.4263 -36049.855 11338.405 -12274.161 -0.0018833539 4000 299.13368 -43471.21 11926.882 -19160.553 -0.00043030866 5000 293.77858 -50083.893 12334.927 -25586.884 -0.0015653738 6000 296.4851 -56330.135 12325.63 -31730.376 -0.0012795986 7000 298.20879 -62120.359 12582.297 -37192.574 -0.0013845796 8000 299.45547 -67881.692 13058.926 -42425.669 -0.00021100885 9000 301.82622 -73333.698 13598.257 -47240.197 -0.0006009197 10000 307.16873 -78292.306 13818.929 -51756.96 -0.0005609903 Loop time of 4.0316 on 1 procs for 10000 steps with 2000 atoms Performance: 2143.072 ns/day, 0.011 hours/ns, 2480.408 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5955 | 2.5955 | 2.5955 | 0.0 | 64.38 Bond | 1.1516 | 1.1516 | 1.1516 | 0.0 | 28.57 Neigh | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.03 Comm | 0.0019577 | 0.0019577 | 0.0019577 | 0.0 | 0.05 Output | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.52 Modify | 0.21637 | 0.21637 | 0.21637 | 0.0 | 5.37 Other | | 0.04409 | | | 1.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 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: 13320 ave 13320 max 13320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13320 Ave neighs/atom = 6.66 Ave special neighs/atom = 5.952 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:05