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 1 by 1 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 = 12.0423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 100 0.9729966 0.4361122 20.507698 22.40326 4.6548819 Loop time of 0.977647 on 1 procs for 100 steps with 32000 atoms Performance: 106050.541 tau/day, 102.286 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19421 | 0.19421 | 0.19421 | 0.0 | 19.86 Bond | 0.08741 | 0.08741 | 0.08741 | 0.0 | 8.94 Neigh | 0.45791 | 0.45791 | 0.45791 | 0.0 | 46.84 Comm | 0.032649 | 0.032649 | 0.032649 | 0.0 | 3.34 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.18071 | 0.18071 | 0.18071 | 0.0 | 18.48 Other | | 0.02464 | | | 2.52 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9493 ave 9493 max 9493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155873 ave 155873 max 155873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155873 Ave neighs/atom = 4.87103 Ave special neighs/atom = 1.98 Neighbor list builds = 25 Dangerous builds = 0 Total wall time: 0:00:01