LAMMPS (6 Jul 2017) Reading data file ... orthogonal box = (-0.499095 -0.270629 0.131683) to (8.4109 8.63937 9.04168) 1 by 1 by 1 MPI processor grid reading atoms ... 40 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom reading bonds ... 32 bonds reading angles ... 48 angles Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 1 1 1 special bond factors coul: 1 1 1 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair lj/cut, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) pair quip, perpetual attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.0001 Per MPI rank memory allocation (min/avg/max) = 9.543 | 9.543 | 9.543 Mbytes Step E_pair KinEng TotEng Temp Press c_vir c_evdw c_equip 0 -5.3530213 0 -5.3530213 0 518847.56 518847.56 -0.10904079 -5.2439805 1 -5.9384459 0.58384822 -5.3545977 115.81657 517370.5 516488.87 -0.10783656 -5.8306093 2 -7.669616 2.3104051 -5.3592109 458.30954 512986.36 509497.58 -0.10422283 -7.5653932 3 -10.473314 5.1069211 -5.3663924 1013.0477 505833.04 498121.43 -0.098049469 -10.375264 4 -14.234705 8.859182 -5.3755227 1757.3747 496127.44 482749.79 -0.089147485 -14.145557 5 -18.806851 13.420941 -5.3859098 2662.28 484148.76 463882.72 -0.077305196 -18.729546 6 -24.021727 18.625147 -5.3965797 3694.6259 470219.95 442095.39 -0.06194509 -23.959782 7 -29.702647 24.295529 -5.4071176 4819.446 454683.57 417996.56 -0.042859727 -29.659787 8 -35.67405 30.257258 -5.4167913 6002.0599 437887.03 392197.62 -0.019248651 -35.654801 9 -41.771047 36.345757 -5.4252893 7209.8209 420163.51 365280.27 0.0096063065 -41.780653 10 -47.845522 42.413161 -5.4323614 8413.3973 401821.91 337776.7 0.044743702 -47.890266 Loop time of 0.131692 on 1 procs for 10 steps with 40 atoms Performance: 0.656 ns/day, 36.581 hours/ns, 75.935 timesteps/s 97.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12961 | 0.12961 | 0.12961 | 0.0 | 98.42 Bond | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.10 Output | 0.0018771 | 0.0018771 | 0.0018771 | 0.0 | 1.43 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Other | | 4.268e-05 | | | 0.03 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1175 ave 1175 max 1175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4768 ave 4768 max 4768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9536 ave 9536 max 9536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9536 Ave neighs/atom = 238.4 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00