LAMMPS (09 Jan 2020) units metal dimension 3 boundary p f p atom_style atomic neighbor 2.0 bin # create geometry lattice sc 10 Lattice spacing in x,y,z = 10 10 10 region box block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 0) to (100 100 100) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 1000 atoms create_atoms CPU = 0.000599861 secs mass 1 39.95 # LJ potentials pair_style lj/cut 8.5 pair_coeff * * 0.01 3.4 8.5 # initial velocities velocity all create 300 482748 fix 1 all nve # Maxwellian reflection # upper wall velocity = 0.1, lower wall fixed, # accommodation coefficient = 0.2 for both walls fix ywalls all wall/reflect/stochastic maxwell 29839 ylo EDGE 300 0 0 0 0.2 yhi EDGE 300 0 0 0.1 0.2 # run thermo 1000 run 10000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 20 20 20 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) = 3.085 | 3.09 | 3.096 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 0 0 38.739265 41.378094 1000 306.84606 -0.81991676 0 38.803387 42.677043 2000 315.55292 -1.9938298 0 38.753798 43.826963 3000 315.05535 -1.9899076 0 38.693469 43.699674 4000 313.78121 -1.8410878 0 38.677757 44.457758 5000 317.0712 -2.1014946 0 38.84219 43.200259 6000 316.56544 -2.0144551 0 38.863921 44.622296 7000 318.00823 -2.0601205 0 39.004564 45.31096 8000 316.36755 -1.8389853 0 39.013836 45.50011 9000 318.31 -2.1029696 0 39.000683 44.238038 10000 317.06931 -2.0706174 0 38.872823 44.009842 Loop time of 0.372642 on 4 procs for 10000 steps with 1000 atoms Performance: 2318.579 ns/day, 0.010 hours/ns, 26835.401 timesteps/s 94.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060702 | 0.074426 | 0.103 | 6.3 | 19.97 Neigh | 0.006001 | 0.0081906 | 0.010001 | 1.6 | 2.20 Comm | 0.13 | 0.18175 | 0.21098 | 7.2 | 48.77 Output | 0 | 6.2346e-05 | 0.00024939 | 0.0 | 0.02 Modify | 0.039276 | 0.066821 | 0.090003 | 7.1 | 17.93 Other | | 0.04139 | | | 11.11 Nlocal: 250 ave 278 max 221 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 286.25 ave 308 max 263 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 573.5 ave 724 max 413 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 2294 Ave neighs/atom = 2.294 Neighbor list builds = 99 Dangerous builds = 0 Total wall time: 0:00:00