LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # REBO polyethelene benchmark units metal atom_style atomic read_data data.rebo Reading data file ... orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (2.1000000 2.1000000 25.579000) 1 by 1 by 4 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) 2 by 2 by 1 MPI processor grid 32640 atoms replicate CPU = 0.001 seconds neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style rebo pair_coeff * * CH.rebo C H Reading rebo potential file CH.rebo with DATE: 2018-7-3 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 22 21 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair rebo, 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) = 11.80 | 12.00 | 12.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -138442.83 0 -137177.16 2463.0748 10 179.37985 -137931.27 0 -137174.48 15655.936 20 206.87654 -138046.99 0 -137174.19 -24042.627 30 150.80122 -137807.43 0 -137171.21 -16524.118 40 173.24945 -137902.35 0 -137171.42 -5716.9119 50 151.80455 -137812.36 0 -137171.91 3480.4584 60 199.08777 -138013.82 0 -137173.88 17881.372 70 217.85748 -138093.86 0 -137174.73 -12270.999 80 202.37482 -138029.39 0 -137175.59 -7622.7319 90 194.90628 -137997.05 0 -137174.75 -32267.471 100 185.17818 -137954.51 0 -137173.26 -6901.7499 Loop time of 1.74701 on 4 procs for 100 steps with 32640 atoms Performance: 2.473 ns/day, 9.706 hours/ns, 57.241 timesteps/s 94.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89836 | 0.96998 | 1.054 | 6.0 | 55.52 Neigh | 0.453 | 0.47091 | 0.50316 | 2.8 | 26.96 Comm | 0.15706 | 0.27291 | 0.36547 | 14.5 | 15.62 Output | 0.00047016 | 0.00073808 | 0.0015287 | 0.0 | 0.04 Modify | 0.0093558 | 0.010209 | 0.011958 | 1.0 | 0.58 Other | | 0.02227 | | | 1.27 Nlocal: 8160.00 ave 8163 max 8157 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 11605.8 ave 11615 max 11593 min Histogram: 1 0 0 0 0 0 2 0 0 1 Neighs: 0.00000 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 1.22553e+06 ave 1.22735e+06 max 1.22455e+06 min Histogram: 2 0 0 1 0 0 0 0 0 1 Total # of neighbors = 4902134 Ave neighs/atom = 150.18793 Neighbor list builds = 9 Dangerous builds = 0 Total wall time: 0:00:01