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 1 by 1 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) = 3.137 | 3.137 | 3.137 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 0 0 38.739265 41.378094 1000 306.83507 -0.80022033 0 38.821664 43.50764 2000 315.15424 -1.9016844 0 38.794461 43.585384 3000 312.36801 -1.8819804 0 38.454377 44.018894 4000 311.67545 -1.9198476 0 38.327078 43.113898 5000 310.81453 -1.9015886 0 38.234167 42.677902 6000 312.35612 -1.9639553 0 38.370867 44.057738 7000 312.24146 -2.042721 0 38.277295 42.858047 8000 313.51516 -2.2080206 0 38.276469 42.739369 9000 313.82536 -2.1370876 0 38.387459 42.315362 10000 310.97164 -1.8717207 0 38.284323 44.847594 Loop time of 1.06468 on 1 procs for 10000 steps with 1000 atoms Performance: 811.511 ns/day, 0.030 hours/ns, 9392.484 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12906 | 0.12906 | 0.12906 | 0.0 | 12.12 Neigh | 0.8392 | 0.8392 | 0.8392 | 0.0 | 78.82 Comm | 0.01259 | 0.01259 | 0.01259 | 0.0 | 1.18 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.065229 | 0.065229 | 0.065229 | 0.0 | 6.13 Other | | 0.0185 | | | 1.74 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 484 ave 484 max 484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2362 ave 2362 max 2362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2362 Ave neighs/atom = 2.362 Neighbor list builds = 97 Dangerous builds = 0 Total wall time: 0:00:01