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 1 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) 1 by 1 by 1 MPI processor grid 32640 atoms replicate CPU = 0.002 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) = 34.21 | 34.21 | 34.21 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 4.83649 on 1 procs for 100 steps with 32640 atoms Performance: 0.893 ns/day, 26.869 hours/ns, 20.676 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 | 3.3248 | 3.3248 | 3.3248 | 0.0 | 68.74 Neigh | 1.4583 | 1.4583 | 1.4583 | 0.0 | 30.15 Comm | 0.01934 | 0.01934 | 0.01934 | 0.0 | 0.40 Output | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.02 Modify | 0.023516 | 0.023516 | 0.023516 | 0.0 | 0.49 Other | | 0.009316 | | | 0.19 Nlocal: 32640.0 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26460.0 ave 26460 max 26460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4.90213e+06 ave 4.90213e+06 max 4.90213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4902134 Ave neighs/atom = 150.18793 Neighbor list builds = 9 Dangerous builds = 0 Total wall time: 0:00:05