LAMMPS (3 Aug 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # simple water model with LATTE units metal atom_style full atom_modify sort 0 0.0 # turn off sorting of the coordinates read_data data.water Reading data file ... orthogonal box = (0 0 0) to (6.267 6.267 6.267) 1 by 1 by 1 MPI processor grid reading atoms ... 24 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.001 seconds # replicate system if requested variable x index 1 variable y index 1 variable z index 1 variable nrep equal v_x*v_y*v_z if "${nrep} > 1" then "replicate $x $y $z" # initialize system velocity all create 0.0 87287 loop geom pair_style zero 1.0 pair_coeff * * neighbor 1.0 bin neigh_modify every 1 delay 0 check yes timestep 0.00025 fix 1 all nve fix 2 all latte fix_modify 2 energy yes thermo_style custom step temp pe etotal press # dynamics thermo 10 run 100 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 binsize = 1, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes Step Temp PotEng TotEng Press 0 0 -104.95596 -104.95596 48235.442 10 336.53107 -105.96027 -104.95977 97996.851 20 529.06408 -106.53023 -104.95733 131519.85 30 753.62603 -107.19952 -104.959 49296.66 40 716.65648 -107.08803 -104.95742 28307.121 50 824.04392 -107.40823 -104.95836 102167.59 60 933.56146 -107.73479 -104.95933 92508.517 70 851.18489 -107.48767 -104.95711 13993.262 80 999.8028 -107.93147 -104.95907 36700.736 90 998.77488 -107.9257 -104.95636 107233.54 100 1281.4438 -108.76963 -104.95992 49702.386 Loop time of 3.14578 on 1 procs for 100 steps with 24 atoms Performance: 0.687 ns/day, 34.953 hours/ns, 31.789 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0818e-05 | 3.0818e-05 | 3.0818e-05 | 0.0 | 0.00 Bond | 4.704e-06 | 4.704e-06 | 4.704e-06 | 0.0 | 0.00 Neigh | 1.8668e-05 | 1.8668e-05 | 1.8668e-05 | 0.0 | 0.00 Comm | 0.00010831 | 0.00010831 | 0.00010831 | 0.0 | 0.00 Output | 0.00021087 | 0.00021087 | 0.00021087 | 0.0 | 0.01 Modify | 3.1452 | 3.1452 | 3.1452 | 0.0 | 99.98 Other | | 0.0002339 | | | 0.01 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 77 ave 77 max 77 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31 ave 31 max 31 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31 Ave neighs/atom = 1.2916667 Ave special neighs/atom = 0 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:03