LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) 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 = 1.6795962 1.6795962 1.6795962 region box block 0 10 0 10 0 10 create_box 3 box Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) 2 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) create_atoms CPU = 0.001 seconds mass * 1.0 region long block 3 6 0 10 0 10 set region long type 2 Setting atom values ... 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 Balancing ... Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule 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 bin: standard rebalancing time: 0.001 seconds iteration count = 1 initial/final maximal load/proc = 2000 2000 initial/final imbalance factor = 1 1 x cuts: 0 0.5 1 y cuts: 0 1 z cuts: 0 1 balance 1.0 x uniform Balancing ... Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule rebalancing time: 0.000 seconds iteration count = 0 initial/final maximal load/proc = 2000 2000 initial/final imbalance factor = 1 1 x cuts: 0 0.5 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 Balancing ... Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule rebalancing time: 0.000 seconds iteration count = 1 weight variable: weight initial/final maximal load/proc = 2000 2000 initial/final imbalance factor = 1 1 x cuts: 0 0.5 1 y cuts: 0 1 z cuts: 0 1 balance 1.0 x uniform Balancing ... Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule rebalancing time: 0.000 seconds iteration count = 0 initial/final maximal load/proc = 2000 2000 initial/final imbalance factor = 1 1 x cuts: 0 0.5 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 Balancing ... Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule rebalancing time: 0.000 seconds iteration count = 1 group weights: fast=1 slow=1 initial/final maximal 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 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.485 | 4.675 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 1.07049 on 2 procs for 250 steps with 4000 atoms Performance: 100888.200 tau/day, 233.537 timesteps/s, 934.150 katom-step/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 | 0.55726 | 0.68002 | 0.80278 | 14.9 | 63.52 Neigh | 0.21838 | 0.23004 | 0.2417 | 2.4 | 21.49 Comm | 0.01941 | 0.15387 | 0.28832 | 34.3 | 14.37 Output | 0.00017519 | 0.00021161 | 0.00024802 | 0.0 | 0.02 Modify | 0.0036966 | 0.0037375 | 0.0037784 | 0.1 | 0.35 Other | | 0.002623 | | | 0.25 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 Total wall time: 0:00:01