LAMMPS (28 Mar 2023 - Development) using 1 OpenMP thread(s) per MPI task # Kob and Andersen model Phys. Rev. E 51, 4626 (1995) units lj atom_style atomic pair_style lj/cut 2.5 pair_modify shift yes read_data data.widom.lj Reading data file ... orthogonal box = (0 0 0) to (9.4 9.4 9.4) 1 by 2 by 2 MPI processor grid reading atoms ... 1000 atoms reading velocities ... 1000 velocities read_data CPU = 0.009 seconds pair_coeff 1 1 1.0 1.0 2.5 pair_coeff 1 2 1.5 0.8 2.0 pair_coeff 2 2 0.5 0.88 2.2 neighbor 0.3 bin neigh_modify delay 0 every 5 check yes fix mywidom all widom 10 100000 2 29494 0.75 fix 1 all langevin 0.75 0.75 0.1 48279 zero yes fix 2 all nve timestep 0.002 thermo_style custom step temp pe etotal press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3] thermo 10 run 100 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 5 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, 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 Per MPI rank memory allocation (min/avg/max) = 3.13 | 3.13 | 3.131 Mbytes Step Temp PotEng TotEng Press Volume Density f_mywidom[1] f_mywidom[2] f_mywidom[3] 0 0.75021245 -6.4204308 -5.2962374 7.2962696 830.584 1.2039721 0 0 830.584 10 0.74279259 -6.4332442 -5.3201696 7.2071344 830.584 1.2039721 -3.4462258 98.984938 830.584 20 0.73016272 -6.4222911 -5.3281423 7.2714238 830.584 1.2039721 -4.4887329 397.41346 830.584 30 0.74416342 -6.429139 -5.3140101 7.2713375 830.584 1.2039721 -4.3313574 322.19056 830.584 40 0.73295457 -6.4370942 -5.3387618 7.227091 830.584 1.2039721 -4.7419281 557.00309 830.584 50 0.76914235 -6.4473959 -5.2948361 7.2179148 830.584 1.2039721 -3.1794069 69.352982 830.584 60 0.74099083 -6.4433012 -5.3329265 7.204973 830.584 1.2039721 -3.5231065 109.66994 830.584 70 0.74514671 -6.4288463 -5.312244 7.2771269 830.584 1.2039721 -1.0154832 3.8727995 830.584 80 0.72787097 -6.4457574 -5.3550427 7.1130709 830.584 1.2039721 -3.6691709 133.2501 830.584 90 0.78452846 -6.5034376 -5.3278217 6.8238659 830.584 1.2039721 -2.0798339 16.008373 830.584 100 0.77188499 -6.487313 -5.3306433 6.9133194 830.584 1.2039721 -2.066579 15.727938 830.584 Loop time of 1.59209 on 4 procs for 100 steps with 1000 atoms Performance: 10853.637 tau/day, 62.810 timesteps/s, 62.810 katom-step/s 96.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014713 | 0.015481 | 0.016154 | 0.4 | 0.97 Neigh | 0.0045952 | 0.0047537 | 0.0048917 | 0.2 | 0.30 Comm | 0.026382 | 0.086811 | 0.14145 | 13.9 | 5.45 Output | 0.00022704 | 0.0002596 | 0.00035704 | 0.0 | 0.02 Modify | 1.4299 | 1.4845 | 1.5447 | 3.4 | 93.24 Other | | 0.0003365 | | | 0.02 Nlocal: 250 ave 256 max 242 min Histogram: 1 0 0 0 1 0 0 0 1 1 Nghost: 1666 ave 1670 max 1659 min Histogram: 1 0 0 0 0 0 1 0 0 2 Neighs: 11538 ave 11832 max 11091 min Histogram: 1 0 0 0 0 0 1 1 0 1 Total # of neighbors = 46152 Ave neighs/atom = 46.152 Neighbor list builds = 10 Dangerous builds = 0 Total wall time: 0:00:01