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 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 # CCL reflection model # upper wall velocity = 0.1, lower wall fixed, # accommodation coefficients = 0.1, 0.2 and 0.3 along directions x,y,z fix ywalls all wall/reflect/stochastic ccl 345533 ylo EDGE 300 0 0 0 0.1 0.2 0.3 yhi EDGE 300 0.1 0 0 0.1 0.2 0.3 # 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 307.61429 -0.85349762 0 38.869007 42.748162 2000 316.84849 -2.1095683 0 38.805357 42.517397 3000 314.15659 -1.9669177 0 38.6004 43.327219 4000 313.37791 -1.8445245 0 38.622242 44.646022 5000 313.79504 -2.1011994 0 38.419432 42.438395 6000 314.34351 -2.1124765 0 38.478979 44.346967 7000 316.05924 -2.2571113 0 38.555899 43.78324 8000 315.02356 -1.8808116 0 38.798459 45.155529 9000 317.88137 -2.1260496 0 38.922253 44.193922 10000 317.81667 -2.1475718 0 38.892376 43.988987 Loop time of 0.373009 on 4 procs for 10000 steps with 1000 atoms Performance: 2316.298 ns/day, 0.010 hours/ns, 26809.007 timesteps/s 98.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043001 | 0.060502 | 0.082004 | 6.7 | 16.22 Neigh | 0.0089996 | 0.0097498 | 0.011001 | 0.8 | 2.61 Comm | 0.151 | 0.17826 | 0.19801 | 4.8 | 47.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.066 | 0.076501 | 0.087001 | 2.9 | 20.51 Other | | 0.048 | | | 12.87 Nlocal: 250 ave 286 max 222 min Histogram: 1 1 0 0 0 0 1 0 0 1 Nghost: 270.5 ave 300 max 242 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 582.5 ave 742 max 424 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 2330 Ave neighs/atom = 2.33 Neighbor list builds = 88 Dangerous builds = 0 Total wall time: 0:00:00