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 # 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) = 3.085 | 3.09 | 3.096 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 0 0 38.739265 41.378094 1000 310.89471 -0.79880791 0 39.347301 43.751589 2000 320.50481 -2.0317993 0 39.35527 43.068073 3000 318.27899 -2.0007056 0 39.098941 44.164018 4000 317.36789 -1.7177074 0 39.264288 46.423062 5000 320.35583 -2.1568752 0 39.210956 43.576324 6000 320.84464 -2.0723583 0 39.358594 45.13774 7000 322.44996 -2.0841776 0 39.554071 45.974409 8000 318.71892 -1.8599126 0 39.296544 45.737848 9000 317.51275 -1.9303928 0 39.07031 45.138145 10000 318.85556 -2.0522739 0 39.121827 44.160918 Loop time of 0.367009 on 4 procs for 10000 steps with 1000 atoms Performance: 2354.165 ns/day, 0.010 hours/ns, 27247.276 timesteps/s 97.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054003 | 0.071752 | 0.097001 | 6.1 | 19.55 Neigh | 0.012 | 0.01275 | 0.014 | 0.7 | 3.47 Comm | 0.14101 | 0.17301 | 0.198 | 5.3 | 47.14 Output | 0.007 | 0.007 | 0.007 | 0.0 | 1.91 Modify | 0.045 | 0.060251 | 0.076001 | 5.3 | 16.42 Other | | 0.04225 | | | 11.51 Nlocal: 250 ave 278 max 220 min Histogram: 1 0 1 0 0 0 0 0 1 1 Nghost: 270.25 ave 291 max 246 min Histogram: 1 0 0 0 1 0 0 1 0 1 Neighs: 578.25 ave 719 max 389 min Histogram: 1 0 0 1 0 0 0 0 0 2 Total # of neighbors = 2313 Ave neighs/atom = 2.313 Neighbor list builds = 96 Dangerous builds = 0 Total wall time: 0:00:00