LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark units metal atom_style atomic read_data data.airebo Reading data file ... orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (2.1000000 2.1000000 25.579000) 1 by 1 by 1 MPI processor grid reading atoms ... 60 atoms read_data CPU = 0.000 seconds replicate 17 16 2 Replicating atoms ... orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (69.300000 65.100000 51.158000) 1 by 1 by 1 MPI processor grid 32640 atoms replicate CPU = 0.002 seconds neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo 3.0 1 1 pair_coeff * * CH.airebo C H Reading airebo 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 = 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) = 106.4 | 106.4 | 106.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -139300.72 0 -138035.04 7988.6646 10 161.34683 -138712.9 0 -138032.19 33228.921 20 208.59504 -138912.79 0 -138032.74 -3211.8806 30 139.7513 -138618.85 0 -138029.25 10878.143 40 142.14562 -138629.02 0 -138029.32 14601.302 50 114.23401 -138510.95 0 -138029 24691.124 60 164.92002 -138726 0 -138030.21 35125.541 70 162.15256 -138715.9 0 -138031.79 5658.7946 80 157.16184 -138695.77 0 -138032.72 19824.698 90 196.15907 -138860.65 0 -138033.07 -7950.8463 100 178.31875 -138784.89 0 -138032.57 30997.671 Loop time of 58.0757 on 1 procs for 100 steps with 32640 atoms Performance: 0.074 ns/day, 322.643 hours/ns, 1.722 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.513 | 53.513 | 53.513 | 0.0 | 92.14 Neigh | 4.5013 | 4.5013 | 4.5013 | 0.0 | 7.75 Comm | 0.026609 | 0.026609 | 0.026609 | 0.0 | 0.05 Output | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.00 Modify | 0.02275 | 0.02275 | 0.02275 | 0.0 | 0.04 Other | | 0.01074 | | | 0.02 Nlocal: 32640.0 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 48190.0 ave 48190 max 48190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.22178e+07 ave 2.22178e+07 max 2.22178e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22217840 Ave neighs/atom = 680.69363 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:00:59