LAMMPS (20 Nov 2019) WARNING-WARNING-WARNING-WARNING-WARNING This LAMMPS executable was compiled using C++98 compatibility. Please report the compiler info below at https://github.com/lammps/lammps/issues/1659 GNU C++ 4.8.5 WARNING-WARNING-WARNING-WARNING-WARNING Reading data file ... orthogonal box = (10 -10 -15) to (30 20 10) 1 by 2 by 2 MPI processor grid reading atoms ... 118 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 18 = max dihedrals/atom scanning impropers ... 4 = max impropers/atom reading bonds ... 123 bonds reading angles ... 221 angles reading dihedrals ... 302 dihedrals reading impropers ... 115 impropers 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 10 = max # of 1-3 neighbors 19 = max # of 1-4 neighbors 22 = max # of special neighbors special bonds CPU = 0.000239905 secs read_data CPU = 0.0080783 secs Read molecule mol1: 31 atoms with max type 10 30 bonds with max type 15 53 angles with max type 29 66 dihedrals with max type 39 31 impropers with max type 5 Read molecule mol2: 31 atoms with max type 10 30 bonds with max type 17 55 angles with max type 36 75 dihedrals with max type 51 34 impropers with max type 5 Read molecule mol3: 31 atoms with max type 11 30 bonds with max type 18 53 angles with max type 37 72 dihedrals with max type 53 31 impropers with max type 5 Read molecule mol4: 42 atoms with max type 11 41 bonds with max type 18 73 angles with max type 41 96 dihedrals with max type 54 43 impropers with max type 5 Read molecule mol5: 42 atoms with max type 11 41 bonds with max type 18 75 angles with max type 37 108 dihedrals with max type 53 46 impropers with max type 5 Read molecule mol6: 42 atoms with max type 11 41 bonds with max type 19 73 angles with max type 50 102 dihedrals with max type 66 43 impropers with max type 22 dynamic group bond_react_MASTER_group defined dynamic group statted_grp_REACT defined 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 = 4 6 5 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair lj/class2, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard (2) fix bond/react, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 16.26 | 16.45 | 16.63 Mbytes Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4] 0 300 0 0 0 0 50 391.52956 1 0 0 0 100 475.26826 1 1 0 0 150 605.26215 1 1 1 0 200 545.7485 1 1 1 0 250 461.64929 1 1 1 1 300 452.10611 1 1 1 1 350 379.61671 1 1 1 1 400 331.22444 1 1 1 1 450 275.63969 1 1 1 1 500 316.63407 1 1 1 1 550 261.39841 1 1 1 1 600 313.70928 1 1 1 1 650 294.24011 1 1 1 1 700 285.81736 1 1 1 1 750 340.37496 1 1 1 1 800 333.2496 1 1 1 1 850 307.40826 1 1 1 1 900 304.68718 1 1 1 1 950 328.0289 1 1 1 1 1000 290.22808 1 1 1 1 1050 272.78518 1 1 1 1 1100 291.30546 1 1 1 1 1150 320.33992 1 1 1 1 1200 330.57057 1 1 1 1 1250 300.51008 1 1 1 1 1300 293.6209 1 1 1 1 1350 324.36604 1 1 1 1 1400 331.15408 1 1 1 1 1450 302.23396 1 1 1 1 1500 297.55562 1 1 1 1 1550 277.3187 1 1 1 1 1600 289.66052 1 1 1 1 1650 281.85404 1 1 1 1 1700 293.4999 1 1 1 1 1750 306.21866 1 1 1 1 1800 283.22695 1 1 1 1 1850 295.10472 1 1 1 1 1900 317.38431 1 1 1 1 1950 305.14824 1 1 1 1 2000 289.00909 1 1 1 1 Loop time of 0.689125 on 4 procs for 2000 steps with 118 atoms Performance: 250.753 ns/day, 0.096 hours/ns, 2902.231 timesteps/s 100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02002 | 0.030617 | 0.053133 | 7.7 | 4.44 Bond | 0.10356 | 0.18908 | 0.22691 | 11.6 | 27.44 Neigh | 0.16721 | 0.17002 | 0.17247 | 0.5 | 24.67 Comm | 0.057286 | 0.12002 | 0.21612 | 17.0 | 17.42 Output | 0.00028991 | 0.00034121 | 0.00049323 | 0.0 | 0.05 Modify | 0.17626 | 0.17675 | 0.17721 | 0.1 | 25.65 Other | | 0.002287 | | | 0.33 Nlocal: 29.5 ave 41 max 18 min Histogram: 1 0 0 1 0 0 1 0 0 1 Nghost: 306 ave 349 max 269 min Histogram: 1 1 0 0 0 0 1 0 0 1 Neighs: 1084.5 ave 2154 max 397 min Histogram: 1 0 1 1 0 0 0 0 0 1 Total # of neighbors = 4338 Ave neighs/atom = 36.7627 Ave special neighs/atom = 10.5763 Neighbor list builds = 2000 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:01