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 # Maxwellian reflection # upper wall velocity = 0.1, lower wall fixed, # accommodation coefficient = 0.2 for both walls fix ywalls all wall/reflect/stochastic maxwell 29839 ylo EDGE 300 0 0 0 0.2 yhi EDGE 300 0 0 0.1 0.2 # 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 305.84027 -0.81554574 0 38.677879 43.038024 2000 313.63839 -1.8725314 0 38.627871 43.582384 3000 314.36459 -1.8810929 0 38.713084 44.238028 4000 313.62061 -1.8781065 0 38.62 44.16173 5000 314.62707 -2.0017812 0 38.626291 43.314646 6000 316.56502 -2.0984304 0 38.77989 44.63432 7000 316.76017 -2.1273978 0 38.776123 43.255178 8000 317.92744 -2.2609826 0 38.79327 44.492912 9000 317.48386 -2.1531603 0 38.843812 41.927957 10000 316.18654 -2.0295818 0 38.799865 43.73621 Loop time of 1.15703 on 1 procs for 10000 steps with 1000 atoms Performance: 746.740 ns/day, 0.032 hours/ns, 8642.825 timesteps/s 24.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0516 | 1.0516 | 1.0516 | 0.0 | 90.89 Neigh | 0.015567 | 0.015567 | 0.015567 | 0.0 | 1.35 Comm | 0.01 | 0.01 | 0.01 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.070344 | 0.070344 | 0.070344 | 0.0 | 6.08 Other | | 0.009534 | | | 0.82 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 475 ave 475 max 475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2334 ave 2334 max 2334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2334 Ave neighs/atom = 2.334 Neighbor list builds = 90 Dangerous builds = 0 Total wall time: 0:00:01