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 # diffusive reflection # upper wall velocity = 0.1, lower wall fixed fix ywalls all wall/reflect/stochastic diffusive 2308 ylo EDGE 300 0 0 0 yhi EDGE 300 0.1 0 0 # 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 312.67753 -0.87571164 0 39.500614 43.641187 2000 320.10672 -1.8866145 0 39.44905 44.817235 3000 317.64782 -1.760419 0 39.257725 46.481585 4000 320.69015 -2.0183637 0 39.392639 44.958979 5000 319.94001 -2.0405034 0 39.273633 42.918123 6000 322.34085 -2.0667328 0 39.557427 45.352614 7000 320.30901 -1.922786 0 39.438999 44.189986 8000 322.25492 -1.9643206 0 39.648742 46.633235 9000 326.28632 -2.0989926 0 40.034649 46.114074 10000 325.68184 -2.1242578 0 39.931326 45.875723 Loop time of 0.915023 on 1 procs for 10000 steps with 1000 atoms Performance: 944.239 ns/day, 0.025 hours/ns, 10928.689 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055415 | 0.055415 | 0.055415 | 0.0 | 6.06 Neigh | 0.002049 | 0.002049 | 0.002049 | 0.0 | 0.22 Comm | 0.0018332 | 0.0018332 | 0.0018332 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.85254 | 0.85254 | 0.85254 | 0.0 | 93.17 Other | | 0.003183 | | | 0.35 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 477 ave 477 max 477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2325 ave 2325 max 2325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2325 Ave neighs/atom = 2.325 Neighbor list builds = 97 Dangerous builds = 0 Total wall time: 0:00:00