LAMMPS (6 Oct 2016) # FENE beadspring benchmark units lj atom_style bond special_bonds fene read_data data.chain orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) 1 by 2 by 2 MPI processor grid reading atoms ... 32000 atoms reading velocities ... 32000 velocities scanning bonds ... 1 = max bonds/atom reading bonds ... 31680 bonds 2 = max # of 1-2 neighbors 2 = max # of special neighbors neighbor 0.4 bin neigh_modify every 1 delay 1 bond_style fene bond_coeff 1 30.0 1.5 1.0 1.0 pair_style lj/cut 1.12 pair_modify shift yes pair_coeff 1 1 1.0 1.0 1.12 fix 1 all nve fix 2 all langevin 1.0 1.0 10.0 904297 thermo 100 timestep 0.012 run 100 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 1 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.52 ghost atom cutoff = 1.52 binsize = 0.76 -> bins = 45 45 45 Memory usage per processor = 4.14663 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 100 0.97145835 0.43803883 20.502691 22.397872 4.626988 Loop time of 0.269205 on 4 procs for 100 steps with 32000 atoms Performance: 385133.446 tau/day, 371.464 timesteps/s 99.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049383 | 0.049756 | 0.049988 | 0.1 | 18.48 Bond | 0.022701 | 0.022813 | 0.022872 | 0.0 | 8.47 Neigh | 0.11982 | 0.12002 | 0.12018 | 0.0 | 44.58 Comm | 0.020274 | 0.021077 | 0.022348 | 0.5 | 7.83 Output | 5.3167e-05 | 5.6148e-05 | 6.3181e-05 | 0.1 | 0.02 Modify | 0.046276 | 0.046809 | 0.047016 | 0.1 | 17.39 Other | | 0.008669 | | | 3.22 Nlocal: 8000 ave 8030 max 7974 min Histogram: 1 0 0 1 0 1 0 0 0 1 Nghost: 4177 ave 4191 max 4160 min Histogram: 1 0 0 0 1 0 0 1 0 1 Neighs: 38995.8 ave 39169 max 38852 min Histogram: 1 0 0 1 1 0 0 0 0 1 Total # of neighbors = 155983 Ave neighs/atom = 4.87447 Ave special neighs/atom = 1.98 Neighbor list builds = 25 Dangerous builds = 0 Total wall time: 0:00:00