LAMMPS (5 Jun 2013) units real atom_style full bond_style harmonic angle_style harmonic pair_style lj/cut 10.0 read_data input.data Scanning data file ... 2 = max bonds/atom 1 = max angles/atom Reading data file ... orthogonal box = (0 0 0) to (50 50 50) 1 by 1 by 1 MPI processor grid 12369 atoms 12369 velocities 8246 bonds 4123 angles Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors reset_timestep 0 pair_style hybrid lj/cut 10.0 lj96/cut 10.0 pair_coeff 1 1 lj/cut 0.1553 3.166 pair_coeff 2 2 lj/cut 0.0 0.0 pair_coeff 1 2 lj96/cut 0.0 0.0 thermo_style custom step temp pe etotal press vol epair elong evdwl ecoul fmax fnorm run_style respa 4 2 2 2 inner 2 4.5 6.0 middle 3 7.0 8.0 outer 4 Respa levels: 1 = bond angle dihedral improper 2 = pair-inner 3 = pair-middle 4 = pair-outer kspace run 0 WARNING: No fixes defined, atoms won't move (../respa.cpp:251) Setting up run ... Memory usage per processor = 87.5596 Mbytes Step Temp PotEng TotEng Press Volume E_pair E_long E_vdwl E_coul Fmax Fnorm 0 67.110227 1.1736383e-09 2474.1298 904.76509 125000 0 0 0 0 0.012943834 0.35192221 Loop time of 2.14577e-06 on 1 procs for 0 steps with 12369 atoms Pair time (%) = 0 (0) Bond time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 0 (0) Outpt time (%) = 0 (0) Other time (%) = 2.14577e-06 (100) Nlocal: 12369 ave 12369 max 12369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27394 ave 27394 max 27394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4.41737e+06 ave 4.41737e+06 max 4.41737e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4417369 Ave neighs/atom = 357.132 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0