LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # FENE beadspring benchmark units lj atom_style bond special_bonds fene read_data data.fene Reading data file ... orthogonal box = (-16.796000 -16.796000 -16.796000) to (16.796000 16.796000 16.796000) 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 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0.0 1.0 1.0 special bond factors coul: 0.0 1.0 1.0 2 = max # of 1-2 neighbors 2 = max # of special neighbors special bonds CPU = 0.003 seconds read_data CPU = 0.054 seconds neighbor 0.4 bin neigh_modify delay 5 every 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 timestep 0.012 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 = 1.52 ghost atom cutoff = 1.52 binsize = 0.76, bins = 45 45 45 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard WARNING: Communication cutoff 1.52 is shorter than a bond length based estimate of 1.855. This may lead to errors. (src/comm.cpp:667) Per MPI rank memory allocation (min/avg/max) = 13.20 | 13.20 | 13.20 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 0.648089 on 1 procs for 100 steps with 32000 atoms Performance: 159978.044 tau/day, 154.300 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 | 0.12174 | 0.12174 | 0.12174 | 0.0 | 18.78 Bond | 0.050688 | 0.050688 | 0.050688 | 0.0 | 7.82 Neigh | 0.33136 | 0.33136 | 0.33136 | 0.0 | 51.13 Comm | 0.014753 | 0.014753 | 0.014753 | 0.0 | 2.28 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.12378 | 0.12378 | 0.12378 | 0.0 | 19.10 Other | | 0.005668 | | | 0.87 Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9493.00 ave 9493 max 9493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155873.0 ave 155873 max 155873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155873 Ave neighs/atom = 4.8710312 Ave special neighs/atom = 1.9800000 Neighbor list builds = 20 Dangerous builds = 20 Total wall time: 0:00:00