LAMMPS (30 Apr 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) 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 1 MPI processor grid reading atoms ... 60 atoms read_data CPU = 0.000232458 secs replicate 17 16 2 orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) 1 by 1 by 1 MPI processor grid 32640 atoms replicate CPU = 0.00206327 secs neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo 3.0 0 0 pair_coeff * * CH.airebo C H Reading potential file CH.airebo with DATE: 2011-10-25 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 22 21 16 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) = 34.21 | 34.21 | 34.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -138442.83 0 -137177.16 2463.0755 10 179.38448 -137931.29 0 -137174.48 15656.69 20 206.89283 -138047.06 0 -137174.19 -24047.407 30 150.81289 -137807.48 0 -137171.21 -16524.191 40 173.24289 -137902.32 0 -137171.42 -5721.7187 50 151.80722 -137812.37 0 -137171.91 3489.8954 60 199.06038 -138013.7 0 -137173.88 17887.025 70 217.84848 -138093.82 0 -137174.73 -12266.16 80 202.34667 -138029.28 0 -137175.59 -7623.6634 90 194.92367 -137997.12 0 -137174.75 -32277.173 100 185.2078 -137954.64 0 -137173.26 -6888.5104 Loop time of 9.70367 on 1 procs for 100 steps with 32640 atoms Performance: 0.445 ns/day, 53.909 hours/ns, 10.305 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2508 | 7.2508 | 7.2508 | 0.0 | 74.72 Neigh | 2.3573 | 2.3573 | 2.3573 | 0.0 | 24.29 Comm | 0.03116 | 0.03116 | 0.03116 | 0.0 | 0.32 Output | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.02 Modify | 0.0447 | 0.0447 | 0.0447 | 0.0 | 0.46 Other | | 0.01819 | | | 0.19 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26460 ave 26460 max 26460 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: 4.90213e+06 ave 4.90213e+06 max 4.90213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4902134 Ave neighs/atom = 150.188 Neighbor list builds = 9 Dangerous builds = 0 Total wall time: 0:00:10