LAMMPS (31 Aug 2021) Reading data file ... orthogonal box = (-0.75841574 -0.81445865 -0.73597454) to (31.771384 31.715341 31.793825) 2 by 4 by 7 MPI processor grid reading atoms ... 3216 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom reading bonds ... 2144 bonds reading angles ... 1216 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 special bonds CPU = 0.006 seconds read_data CPU = 0.040 seconds Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : real Current step : 0 Per MPI rank memory allocation (min/avg/max) = 9.462 | 9.477 | 9.486 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -34950.397 2675.3249 -29400.081 57764.51 14 300 -36683.902 798.79439 -33010.117 52038.48 Loop time of 0.0985994 on 56 procs for 14 steps with 3216 atoms 101.2% CPU use with 56 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -32275.072369532 -35885.0996572603 -35885.1078776279 Force two-norm initial, final = 4836.1281 2739.2444 Force max component initial, final = 2085.9622 696.40210 Final line search alpha, max atom move = 1.0955425e-09 7.6293810e-07 Iterations, force evaluations = 14 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018851 | 0.047955 | 0.081597 | 6.4 | 48.64 Bond | 0.00017858 | 0.00035583 | 0.00052738 | 0.0 | 0.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012423 | 0.045784 | 0.074814 | 6.5 | 46.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004504 | | | 4.57 Nlocal: 57.4286 ave 77 max 33 min Histogram: 1 1 4 4 6 15 11 11 2 1 Nghost: 3437.46 ave 3625 max 3337 min Histogram: 2 12 18 12 4 0 0 0 1 7 Neighs: 19515.6 ave 26411 max 10075 min Histogram: 1 4 1 3 11 11 6 9 7 3 Total # of neighbors = 1092876 Ave neighs/atom = 339.82463 Ave special neighs/atom = 2.0895522 Neighbor list builds = 0 Dangerous builds = 0 System init for write_data ... Total wall time: 0:00:00