LAMMPS (5 Oct 2016) # 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) 4 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms 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 balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt Neighbor list info ... 1 neighbor list requests 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 WARNING: Balance weight neigh skipped b/c no list found (../imbalance_neigh.cpp:67) rebalancing time: 0.00039506 seconds iteration count = 3 neigh weight factor: 0.8 initial/final max load/proc = 1200 1000 initial/final imbalance factor = 1.2 1 x cuts: 0 0.25 0.5 0.71875 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 post no Memory usage per processor = 2.77892 Mbytes Step Temp E_pair E_mol TotEng Press 0 1 -6.9453205 0 -5.4456955 -5.6812358 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 Loop time of 1.41104 on 4 procs for 250 steps with 4000 atoms 98.7% CPU use with 4 MPI tasks x no OpenMP threads balance 1.0 shift x 10 1.0 weight neigh 0.8 rebalancing time: 0.000409126 seconds iteration count = 10 neigh weight factor: 0.8 initial/final max load/proc = 220132 125739 initial/final imbalance factor = 1.75833 1.00436 x cuts: 0 0.304443 0.450928 0.626678 1 y cuts: 0 1 z cuts: 0 1 run 250 post no Memory usage per processor = 2.78273 Mbytes Step Temp E_pair E_mol TotEng Press 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 Loop time of 1.06236 on 4 procs for 250 steps with 4000 atoms 99.4% CPU use with 4 MPI tasks x no OpenMP threads balance 1.0 shift x 10 1.0 weight neigh 0.8 rebalancing time: 0.000265121 seconds iteration count = 10 neigh weight factor: 0.8 initial/final max load/proc = 147109 128929 initial/final imbalance factor = 1.14487 1.00338 x cuts: 0 0.304873 0.449926 0.59527 1 y cuts: 0 1 z cuts: 0 1 run 250 post no Memory usage per processor = 2.7999 Mbytes Step Temp E_pair E_mol TotEng Press 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 Loop time of 1.02794 on 4 procs for 250 steps with 4000 atoms 99.6% CPU use with 4 MPI tasks x no OpenMP threads balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6 rebalancing time: 0.000314951 seconds iteration count = 10 neigh weight factor: 0.8 time weight factor: 0.6 initial/final max load/proc = 109.37 93.2369 initial/final imbalance factor = 1.17599 1.00252 x cuts: 0 0.31323 0.448651 0.560211 1 y cuts: 0 1 z cuts: 0 1 run 250 Memory usage per processor = 2.7999 Mbytes Step Temp E_pair E_mol TotEng Press 750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 Loop time of 1.0482 on 4 procs for 250 steps with 4000 atoms Performance: 103033.455 tau/day, 238.503 timesteps/s 99.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59706 | 0.65768 | 0.71098 | 5.8 | 62.74 Neigh | 0.094988 | 0.17834 | 0.28455 | 19.8 | 17.01 Comm | 0.057361 | 0.20341 | 0.34531 | 28.7 | 19.41 Output | 0.00013709 | 0.00020045 | 0.0002768 | 0.4 | 0.02 Modify | 0.0016088 | 0.0032223 | 0.0052993 | 2.8 | 0.31 Other | | 0.005343 | | | 0.51 Nlocal: 1000 ave 1684 max 506 min Histogram: 2 0 0 0 0 0 1 0 0 1 Nghost: 8706.25 ave 10207 max 7655 min Histogram: 1 1 0 0 0 1 0 0 0 1 Neighs: 150170 ave 163204 max 140236 min Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 600681 Ave neighs/atom = 150.17 Neighbor list builds = 25 Dangerous builds = 0 balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6 rebalancing time: 0.000258207 seconds iteration count = 10 neigh weight factor: 0.8 time weight factor: 0.6 initial/final max load/proc = 96.6033 94.7484 initial/final imbalance factor = 1.0231 1.00345 x cuts: 0 0.315478 0.450068 0.579538 1 y cuts: 0 1 z cuts: 0 1 run 250 Memory usage per processor = 2.7999 Mbytes Step Temp E_pair E_mol TotEng Press 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 Loop time of 1.02694 on 4 procs for 250 steps with 4000 atoms Performance: 105166.691 tau/day, 243.441 timesteps/s 99.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6025 | 0.64932 | 0.70125 | 5.6 | 63.23 Neigh | 0.093299 | 0.17549 | 0.27782 | 19.3 | 17.09 Comm | 0.05188 | 0.19352 | 0.31909 | 28.5 | 18.84 Output | 0.00022793 | 0.00024354 | 0.00027609 | 0.1 | 0.02 Modify | 0.0016394 | 0.0032356 | 0.0052338 | 2.8 | 0.32 Other | | 0.005129 | | | 0.50 Nlocal: 1000 ave 1659 max 494 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 8646.75 ave 9782 max 7837 min Histogram: 1 1 0 0 0 1 0 0 0 1 Neighs: 149995 ave 165511 max 134186 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 599979 Ave neighs/atom = 149.995 Neighbor list builds = 25 Dangerous builds = 0 Total wall time: 0:00:05