LAMMPS (30 Jun 2020) 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 orthogonal box = (0.0000000 0.0000000 0.0000000) to (9.4000000 9.4000000 9.4000000) 1 by 1 by 1 MPI processor grid reading atoms ... 1000 atoms reading velocities ... 1000 velocities read_data CPU = 0.003 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 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/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.181 | 3.181 | 3.181 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 0.7358936 -6.4405082 -5.3377717 7.1699962 830.584 1.2039721 -3.8577501 171.3429 830.584 20 0.75426414 -6.4267946 -5.2965298 7.2833985 830.584 1.2039721 -4.0708206 227.63895 830.584 30 0.72947489 -6.4064078 -5.3132896 7.3872583 830.584 1.2039721 -4.4304803 367.7146 830.584 40 0.73504751 -6.4248725 -5.3234038 7.2927069 830.584 1.2039721 -4.1904189 266.99373 830.584 50 0.76497439 -6.4352472 -5.2889331 7.3046861 830.584 1.2039721 -3.8628472 172.51133 830.584 60 0.75752861 -6.4147051 -5.2795485 7.4416 830.584 1.2039721 -3.5355467 111.5042 830.584 70 0.77775078 -6.4210798 -5.2556202 7.4473703 830.584 1.2039721 -3.4754802 102.92223 830.584 80 0.80937104 -6.4320008 -5.2191583 7.4121087 830.584 1.2039721 -3.9287513 188.35625 830.584 90 0.76321255 -6.4203633 -5.2766893 7.4307727 830.584 1.2039721 -4.2257529 279.87337 830.584 100 0.74561743 -6.4010576 -5.2837499 7.52907 830.584 1.2039721 -3.6817835 135.5099 830.584 Loop time of 25.8264 on 1 procs for 100 steps with 1000 atoms Performance: 669.082 tau/day, 3.872 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 | 0.08186 | 0.08186 | 0.08186 | 0.0 | 0.32 Neigh | 0.023613 | 0.023613 | 0.023613 | 0.0 | 0.09 Comm | 0.0053532 | 0.0053532 | 0.0053532 | 0.0 | 0.02 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 25.715 | 25.715 | 25.715 | 0.0 | 99.57 Other | | 0.0005643 | | | 0.00 Nlocal: 1000.00 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3049.00 ave 3049 max 3049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46176.0 ave 46176 max 46176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46176 Ave neighs/atom = 46.176000 Neighbor list builds = 10 Dangerous builds = 0 Total wall time: 0:00:25