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 # 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) = 3.085 | 3.09 | 3.096 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 0 0 38.739265 41.378094 1000 305.18674 -0.80847964 0 38.600554 42.877223 2000 313.99246 -1.9948292 0 38.551295 43.475585 3000 313.86673 -1.987971 0 38.541917 43.155182 4000 313.11947 -1.8945644 0 38.53883 44.035201 5000 314.92476 -2.1260059 0 38.540507 42.012978 6000 313.46259 -1.93896 0 38.538742 44.197131 7000 314.97475 -2.1392782 0 38.53369 43.91008 8000 313.88617 -1.9970823 0 38.535317 44.277056 9000 314.1612 -2.0304174 0 38.537496 43.495036 10000 315.4836 -2.2052704 0 38.533406 42.624901 Loop time of 0.337861 on 4 procs for 10000 steps with 1000 atoms Performance: 2557.262 ns/day, 0.009 hours/ns, 29597.934 timesteps/s 96.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044001 | 0.059837 | 0.1 | 9.5 | 17.71 Neigh | 0.0062642 | 0.0090668 | 0.015001 | 3.7 | 2.68 Comm | 0.144 | 0.18421 | 0.21583 | 6.2 | 54.52 Output | 0 | 0.0042874 | 0.017 | 11.2 | 1.27 Modify | 0.031019 | 0.037255 | 0.045001 | 2.7 | 11.03 Other | | 0.0432 | | | 12.79 Nlocal: 250 ave 278 max 220 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 277.5 ave 302 max 252 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 568 ave 709 max 391 min Histogram: 1 0 1 0 0 0 0 0 0 2 Total # of neighbors = 2272 Ave neighs/atom = 2.272 Neighbor list builds = 86 Dangerous builds = 0 Total wall time: 0:00:00