LAMMPS (16 Mar 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark units metal atom_style atomic read_data data.airebo orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) 1 by 1 by 4 MPI processor grid reading atoms ... 60 atoms replicate 17 16 2 orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) 2 by 2 by 1 MPI processor grid 32640 atoms Time spent = 0.00070262 secs neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo 3.0 1 1 pair_coeff * * CH.airebo C H velocity all create 300.0 761341 fix 1 all nve timestep 0.0005 thermo 10 run 100 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.7 ghost atom cutoff = 10.7 binsize = 5.35, bins = 14 13 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, 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) = 29.37 | 29.75 | 30.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -139299.7 0 -138034.03 7998.7287 10 161.33916 -138711.85 0 -138031.17 33242.273 20 208.59505 -138911.77 0 -138031.73 -3199.2371 30 139.73485 -138617.76 0 -138028.23 10890.529 40 142.15332 -138628.03 0 -138028.3 14614.022 50 114.21945 -138509.87 0 -138027.98 24700.885 60 164.9432 -138725.08 0 -138029.19 35135.722 70 162.14928 -138714.86 0 -138030.77 5666.4609 80 157.17575 -138694.81 0 -138031.7 19838.161 90 196.16354 -138859.65 0 -138032.05 -7942.9718 100 178.30378 -138783.8 0 -138031.55 31012.15 Loop time of 16.768 on 4 procs for 100 steps with 32640 atoms Performance: 0.258 ns/day, 93.156 hours/ns, 5.964 timesteps/s 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.538 | 14.589 | 14.654 | 1.3 | 87.00 Neigh | 1.8853 | 1.8992 | 1.9159 | 0.8 | 11.33 Comm | 0.18073 | 0.25896 | 0.31361 | 10.6 | 1.54 Output | 0.00050807 | 0.0040419 | 0.0077746 | 5.6 | 0.02 Modify | 0.0094635 | 0.0096973 | 0.0099616 | 0.2 | 0.06 Other | | 0.007481 | | | 0.04 Nlocal: 8160 ave 8174 max 8146 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 22614.5 ave 22629 max 22601 min Histogram: 1 1 0 0 0 0 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 5.55447e+06 ave 5.56557e+06 max 5.54193e+06 min Histogram: 1 0 0 1 0 0 0 1 0 1 Total # of neighbors = 22217870 Ave neighs/atom = 680.695 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:00:17