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 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 ... 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 rebalancing time: 0.000463963 seconds iteration count = 2 time weight factor: 1 initial/final max load/proc = 1200 1200 initial/final imbalance factor = 1.2 1.2 x cuts: 0 0.25 0.5 0.6875 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 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 1.40211 on 4 procs for 250 steps with 4000 atoms Performance: 77026.670 tau/day, 178.302 timesteps/s 98.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35738 | 0.65181 | 1.1696 | 41.3 | 46.49 Neigh | 0.13196 | 0.17021 | 0.20914 | 7.5 | 12.14 Comm | 0.034142 | 0.57176 | 0.88483 | 44.5 | 40.78 Output | 0.0001142 | 0.0001266 | 0.00014806 | 0.1 | 0.01 Modify | 0.0023732 | 0.0032824 | 0.0044029 | 1.3 | 0.23 Other | | 0.004928 | | | 0.35 Nlocal: 1000 ave 1263 max 712 min Histogram: 1 0 0 0 1 0 1 0 0 1 Nghost: 8711.5 ave 9045 max 8325 min Histogram: 1 0 0 0 0 1 1 0 0 1 Neighs: 149325 ave 275165 max 77227 min Histogram: 2 0 0 0 1 0 0 0 0 1 Total # of neighbors = 597299 Ave neighs/atom = 149.325 Neighbor list builds = 23 Dangerous builds = 0 balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt rebalancing time: 0.000343084 seconds iteration count = 5 time weight factor: 1 initial/final max load/proc = 1.35965 0.878579 initial/final imbalance factor = 1.65405 1.06882 x cuts: 0 0.304688 0.460938 0.634766 1 y cuts: 0 1 z cuts: 0 1 run 250 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 1.06588 on 4 procs for 250 steps with 4000 atoms Performance: 101324.291 tau/day, 234.547 timesteps/s 99.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45977 | 0.64931 | 0.82184 | 17.0 | 60.92 Neigh | 0.11586 | 0.17099 | 0.23942 | 12.5 | 16.04 Comm | 0.10905 | 0.23692 | 0.35707 | 18.4 | 22.23 Output | 0.00011897 | 0.00014734 | 0.00017262 | 0.2 | 0.01 Modify | 0.0020723 | 0.0032738 | 0.0047829 | 2.0 | 0.31 Other | | 0.005239 | | | 0.49 Nlocal: 1000 ave 1435 max 639 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 8679.75 ave 9430 max 7994 min Histogram: 1 1 0 0 0 0 0 1 0 1 Neighs: 149356 ave 184268 max 102258 min Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 597424 Ave neighs/atom = 149.356 Neighbor list builds = 24 Dangerous builds = 0 balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt rebalancing time: 0.000194073 seconds iteration count = 4 time weight factor: 1 initial/final max load/proc = 0.948736 0.898491 initial/final imbalance factor = 1.15657 1.09532 x cuts: 0 0.314453 0.451172 0.602173 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 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 1.02789 on 4 procs for 250 steps with 4000 atoms Performance: 105069.856 tau/day, 243.217 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 | 0.51012 | 0.64726 | 0.75553 | 11.2 | 62.97 Neigh | 0.10374 | 0.17664 | 0.25597 | 15.7 | 17.19 Comm | 0.10147 | 0.19583 | 0.28425 | 16.9 | 19.05 Output | 0.00011802 | 0.000139 | 0.00015593 | 0.1 | 0.01 Modify | 0.0017936 | 0.0032012 | 0.0047436 | 2.3 | 0.31 Other | | 0.004817 | | | 0.47 Nlocal: 1000 ave 1518 max 524 min Histogram: 1 1 0 0 0 0 0 1 0 1 Nghost: 8714.5 ave 9870 max 7980 min Histogram: 2 0 0 0 0 1 0 0 0 1 Neighs: 149124 ave 173877 max 119242 min Histogram: 1 0 0 1 0 0 0 1 0 1 Total # of neighbors = 596497 Ave neighs/atom = 149.124 Neighbor list builds = 25 Dangerous builds = 0 Total wall time: 0:00:03