LAMMPS (22 Oct 2020) using 1 OpenMP thread(s) per MPI task # demo for atom style template simulating a cyclohexane methane mixture # part 2: continuing from data file units real boundary p p p molecule cychex cyclohexane.mol Read molecule template cychex: 1 molecules 6 atoms with max type 1 6 bonds with max type 1 6 angles with max type 1 6 dihedrals with max type 1 0 impropers with max type 0 atom_style template cychex pair_style lj/cut 12.0 pair_modify mix geometric tail yes bond_style harmonic angle_style harmonic dihedral_style harmonic read_data template-mix.data Reading data file ... orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) 1 by 2 by 2 MPI processor grid reading atoms ... 3872 atoms reading velocities ... 3872 velocities 3072 template bonds 3072 template angles 3072 template dihedrals read_data CPU = 0.022 seconds thermo 100 fix 1 all nvt temp 300.0 300.0 1.0 # dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu run 2000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 4.193 | 4.289 | 4.575 Mbytes Step Temp E_pair E_mol TotEng Press 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 100 298.75001 -4870.5672 1619.1613 195.78563 8813.1303 200 301.9265 -4884.8594 1745.0359 344.02042 11561.79 300 298.78957 -4854.0769 1638.3567 231.92774 9180.5245 400 302 -4951.4895 1664.5419 197.74463 10784.638 500 299.17946 -4983.7996 1615.0068 83.354011 9578.745 600 294.32777 -5000.7554 1591.1992 -13.391775 9181.3926 700 300.90925 -4959.9309 1653.6347 165.81003 11121.514 800 293.14833 -4895.5912 1707.8754 194.83943 8397.927 900 299.0508 -5032.8395 1726.0885 143.91128 11478.847 1000 295.15206 -4888.4533 1777.4719 294.69437 8388.738 1100 301.13534 -5004.2113 1761.645 232.14877 11246.198 1200 296.93159 -4944.3223 1703.1744 185.06123 8808.4178 1300 300.79377 -5011.7826 1642.093 101.08422 10390.705 1400 295.85952 -4987.9927 1708.8415 134.68768 9680.88 1500 296.37146 -5009.887 1637.2239 47.082942 9235.3487 1600 298.68972 -4962.1273 1747.402 231.77054 10941.114 1700 299.03141 -5022.0046 1755.8881 184.32195 8248.312 1800 297.26645 -5023.9459 1740.9512 147.07837 11357.02 1900 293.16007 -5023.8887 1754.1333 112.93534 7969.1102 2000 307.66497 -5046.5928 1803.9999 307.46576 11249.704 Loop time of 4.67813 on 4 procs for 2000 steps with 3872 atoms Performance: 36.938 ns/day, 0.650 hours/ns, 427.522 timesteps/s 96.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5547 | 3.689 | 3.8706 | 5.9 | 78.86 Bond | 0.14554 | 0.15424 | 0.1658 | 2.0 | 3.30 Neigh | 0.19598 | 0.19599 | 0.19599 | 0.0 | 4.19 Comm | 0.39992 | 0.57068 | 0.7172 | 14.9 | 12.20 Output | 0.00034507 | 0.00063055 | 0.0014842 | 0.0 | 0.01 Modify | 0.036995 | 0.043513 | 0.048096 | 2.0 | 0.93 Other | | 0.02411 | | | 0.52 Nlocal: 968.000 ave 979 max 948 min Histogram: 1 0 0 0 0 0 0 1 1 1 Nghost: 6321.25 ave 6336 max 6309 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 192540.0 ave 195406 max 187182 min Histogram: 1 0 0 0 0 0 1 0 0 2 Total # of neighbors = 770161 Ave neighs/atom = 198.90522 Ave special neighs/atom = 3.9669421 Neighbor list builds = 35 Dangerous builds = 0 Total wall time: 0:00:04