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 # specular reflection fix ywalls all wall/reflect ylo EDGE yhi EDGE # 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 305.24846 -0.81252388 0 38.604479 42.984882 2000 313.42563 -1.9181413 0 38.554788 43.314782 3000 312.765 -1.8445772 0 38.543044 44.006858 4000 312.70958 -1.8420045 0 38.53846 44.808265 5000 313.4634 -1.9373681 0 38.540438 43.27283 6000 314.19203 -2.0319378 0 38.539957 44.403177 7000 314.51643 -2.0700345 0 38.543751 42.566368 8000 314.67639 -2.0991652 0 38.535275 44.02504 9000 315.17416 -2.1591689 0 38.53955 43.421838 10000 314.20849 -2.0315185 0 38.542502 43.522426 Loop time of 1.08403 on 1 procs for 10000 steps with 1000 atoms Performance: 797.028 ns/day, 0.030 hours/ns, 9224.862 timesteps/s 56.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96636 | 0.96636 | 0.96636 | 0.0 | 89.15 Neigh | 0.0087926 | 0.0087926 | 0.0087926 | 0.0 | 0.81 Comm | 0.022686 | 0.022686 | 0.022686 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.071106 | 0.071106 | 0.071106 | 0.0 | 6.56 Other | | 0.01508 | | | 1.39 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 480 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2304 Ave neighs/atom = 2.304 Neighbor list builds = 87 Dangerous builds = 0 Total wall time: 0:00:01