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 5 1.1 # 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: 0.00113606 seconds iteration count = 2 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 balance 1.0 x uniform rebalancing time: 0.00050211 seconds iteration count = 0 initial/final max load/proc = 1200 1200 initial/final imbalance factor = 1.2 1.2 x cuts: 0 0.25 0.5 0.75 1 y cuts: 0 1 z cuts: 0 1 variable weight atom (type==1)*1.0+(type==2)*v_factor balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt rebalancing time: 0.000926018 seconds iteration count = 2 weight variable: weight 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 balance 1.0 x uniform rebalancing time: 0.000455856 seconds iteration count = 0 initial/final max load/proc = 1200 1200 initial/final imbalance factor = 1.2 1.2 x cuts: 0 0.25 0.5 0.75 1 y cuts: 0 1 z cuts: 0 1 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 group 2 fast 1.0 slow ${factor} # out weighted_group.txt balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0 rebalancing time: 0.00071907 seconds iteration count = 2 group weights: fast=1 slow=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 1.42478 on 4 procs for 250 steps with 4000 atoms Performance: 75800.979 tau/day, 175.465 timesteps/s 99.2% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35155 | 0.65282 | 1.1868 | 42.1 | 45.82 Neigh | 0.12951 | 0.16927 | 0.20492 | 7.4 | 11.88 Comm | 0.03706 | 0.59419 | 0.90483 | 44.8 | 41.70 Output | 0.00011921 | 0.00013947 | 0.00015664 | 0.1 | 0.01 Modify | 0.0023413 | 0.0032853 | 0.0043154 | 1.2 | 0.23 Other | | 0.005085 | | | 0.36 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 Total wall time: 0:00:01