LAMMPS (23 Jun 2017) 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 neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style airebo 3.0 1 1 pair_coeff * * ../../potentials/CH.airebo C H Reading potential file ../../potentials/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) = 29.37 | 29.75 | 30.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -139300.72 0 -138035.04 7988.6647 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 24691.125 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 -7950.8462 100 178.31875 -138784.89 0 -138032.57 30997.671 Loop time of 30.1916 on 4 procs for 100 steps with 32640 atoms Performance: 0.143 ns/day, 167.731 hours/ns, 3.312 timesteps/s 99.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.083 | 26.31 | 26.795 | 5.5 | 87.14 Neigh | 3.1781 | 3.2134 | 3.2775 | 2.2 | 10.64 Comm | 0.086296 | 0.63643 | 0.88995 | 40.2 | 2.11 Output | 0.00074124 | 0.0010698 | 0.0013616 | 0.7 | 0.00 Modify | 0.015335 | 0.016373 | 0.017565 | 0.8 | 0.05 Other | | 0.01457 | | | 0.05 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: 5.55446e+06 ave 5.56556e+06 max 5.54192e+06 min Histogram: 1 0 0 1 0 0 0 1 0 1 Total # of neighbors = 22217840 Ave neighs/atom = 680.694 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:00:30