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) 4 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 = 0.000 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 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 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: 0.000 seconds iteration count = 2 group weights: fast=1 slow=1 initial/final maximal 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 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 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 3.567 | 3.949 | 4.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137 100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137 150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137 Loop time of 0.805708 on 4 procs for 250 steps with 4000 atoms Performance: 134043.547 tau/day, 310.286 timesteps/s, 1.241 Matom-step/s 98.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14028 | 0.36957 | 0.61955 | 31.5 | 45.87 Neigh | 0.11839 | 0.13333 | 0.14552 | 3.2 | 16.55 Comm | 0.034173 | 0.29629 | 0.5404 | 37.3 | 36.77 Output | 0.00016223 | 0.00017113 | 0.00019287 | 0.0 | 0.02 Modify | 0.0041243 | 0.0042239 | 0.0043322 | 0.1 | 0.52 Other | | 0.002124 | | | 0.26 Nlocal: 1000 ave 1001 max 999 min Histogram: 1 0 0 0 0 2 0 0 0 1 Nghost: 8727 ave 8761 max 8674 min Histogram: 1 0 0 0 0 0 1 1 0 1 Neighs: 149349 ave 260848 max 51191 min Histogram: 1 1 0 0 0 0 1 0 0 1 Total # of neighbors = 597396 Ave neighs/atom = 149.349 Neighbor list builds = 25 Dangerous builds = 0 Total wall time: 0:00:00