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 = 0.000552893 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 group 2 fast 1.0 slow ${factor} # out weighted.txt balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0 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: 0.000512123 seconds iteration count = 1 group weights: fast=1 slow=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 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0 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) = 4.437 | 4.628 | 4.819 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137 100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137 150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137 200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137 Loop time of 1.95661 on 2 procs for 250 steps with 4000 atoms Performance: 55197.383 tau/day, 127.772 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 | 1.0628 | 1.263 | 1.4632 | 17.8 | 64.55 Neigh | 0.42332 | 0.43486 | 0.44639 | 1.7 | 22.22 Comm | 0.033167 | 0.2449 | 0.45664 | 42.8 | 12.52 Output | 0.00015879 | 0.00017142 | 0.00018406 | 0.0 | 0.01 Modify | 0.010039 | 0.010042 | 0.010045 | 0.0 | 0.51 Other | | 0.003658 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 10441 ave 10457 max 10425 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 298332 ave 349156 max 247508 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 596664 Ave neighs/atom = 149.166 Neighbor list builds = 25 Dangerous builds = 0 Total wall time: 0:00:01