LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt units lj atom_style atomic processors * 1 1 variable factor index 1.0 lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 region box block 0 10 0 10 0 10 create_box 3 box Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 2 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms Time spent = 0.000517368 secs mass * 1.0 region long block 3 6 0 10 0 10 set region long type 2 1400 settings made for type velocity all create 1.0 87287 pair_style lj/cut 2.5 pair_coeff * * 1.0 1.0 2.5 pair_coeff * 2 1.0 1.0 5.0 neighbor 0.3 bin neigh_modify every 2 delay 4 check yes group fast type 1 2600 atoms in group fast group slow type 2 1400 atoms in group slow balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt Neighbor list info ... update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, 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/atomonly/newton stencil: half/bin/3d/newton bin: standard rebalancing time: 0.000522375 seconds iteration count = 1 time weight factor: 1 initial/final max load/proc = 2000 2000 initial/final imbalance factor = 1 1 x cuts: 0 0.5 1 y cuts: 0 1 z cuts: 0 1 fix 1 all nve #dump id all atom 50 dump.melt #dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 3 #dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 3 thermo 50 run 250 Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes Step Temp E_pair E_mol TotEng Press 0 1 -6.9453205 0 -5.4456955 -5.6812358 50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 200 0.536665 -6.2530113 0 -5.448215 -1.933468 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 Loop time of 1.96356 on 2 procs for 250 steps with 4000 atoms Performance: 55002.186 tau/day, 127.320 timesteps/s 99.4% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0024 | 1.243 | 1.4835 | 21.6 | 63.30 Neigh | 0.3963 | 0.41601 | 0.43572 | 3.1 | 21.19 Comm | 0.032948 | 0.29324 | 0.55353 | 48.1 | 14.93 Output | 0.00013924 | 0.00014722 | 0.00015521 | 0.0 | 0.01 Modify | 0.0072696 | 0.0073524 | 0.0074351 | 0.1 | 0.37 Other | | 0.003842 | | | 0.20 Nlocal: 2000 ave 2051 max 1949 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 10443 ave 10506 max 10380 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 298332 ave 363449 max 233215 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 596664 Ave neighs/atom = 149.166 Neighbor list builds = 24 Dangerous builds = 0 balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt rebalancing time: 0.000424623 seconds iteration count = 3 time weight factor: 1 initial/final max load/proc = 1.91926 1.6972 initial/final imbalance factor = 1.15689 1.02304 x cuts: 0 0.4375 1 y cuts: 0 1 z cuts: 0 1 run 250 Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.685 Mbytes Step Temp E_pair E_mol TotEng Press 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 Loop time of 1.84751 on 2 procs for 250 steps with 4000 atoms Performance: 58457.127 tau/day, 135.317 timesteps/s 99.5% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1214 | 1.2291 | 1.3368 | 9.7 | 66.53 Neigh | 0.37418 | 0.41926 | 0.46434 | 7.0 | 22.69 Comm | 0.033842 | 0.18738 | 0.34091 | 35.5 | 10.14 Output | 0.00016665 | 0.00018752 | 0.00020838 | 0.0 | 0.01 Modify | 0.0062993 | 0.0072798 | 0.0082603 | 1.1 | 0.39 Other | | 0.00428 | | | 0.23 Nlocal: 2000 ave 2284 max 1716 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 10450 ave 10742 max 10158 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 298063 ave 326003 max 270123 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 596126 Ave neighs/atom = 149.031 Neighbor list builds = 25 Dangerous builds = 0 balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt rebalancing time: 0.000502825 seconds iteration count = 3 time weight factor: 1 initial/final max load/proc = 1.80118 1.79434 initial/final imbalance factor = 1.0927 1.08854 x cuts: 0 0.507812 1 y cuts: 0 1 z cuts: 0 1 run 250 Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes Step Temp E_pair E_mol TotEng Press 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 Loop time of 2.03694 on 2 procs for 250 steps with 4000 atoms Performance: 53020.655 tau/day, 122.733 timesteps/s 99.3% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92132 | 1.2301 | 1.5389 | 27.8 | 60.39 Neigh | 0.3924 | 0.42313 | 0.45386 | 4.7 | 20.77 Comm | 0.032816 | 0.37246 | 0.71211 | 55.7 | 18.29 Output | 0.00013733 | 0.00014532 | 0.0001533 | 0.0 | 0.01 Modify | 0.0069692 | 0.0072372 | 0.0075052 | 0.3 | 0.36 Other | | 0.003856 | | | 0.19 Nlocal: 2000 ave 2097 max 1903 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 10439.5 ave 10561 max 10318 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 299628 ave 378859 max 220397 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 599256 Ave neighs/atom = 149.814 Neighbor list builds = 25 Dangerous builds = 0 Total wall time: 0:00:05