LAMMPS (19 Mar 2014) WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) using 1 OpenMP thread(s) per MPI task units real #package omp 2 force atom_style full include bonded_styles.data # set bonded styles (e.g. bond_style harmonic) bond_style harmonic angle_style harmonic pair_style lj/cut 2.5 read_data large.data Reading data file ... orthogonal box = (0 0 0) to (800 80 800) 8 by 1 by 8 MPI processor grid reading atoms ... 4915200 atoms reading velocities ... 4915200 velocities scanning bonds ... 2 = max bonds/atom scanning angles ... 1 = max angles/atom reading bonds ... 3276800 bonds reading angles ... 1638400 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 include bonded_coeffs.data # set all bond coefficients bond_coeff 1 500 0.9572 angle_coeff 1 500.0 104.52 pair_style lj/cut 1.5 pair_coeff * * 0.03 2.5 run 10 WARNING: No fixes defined, atoms won't move (../verlet.cpp:54) Setting up run ... Memory usage per processor = 40.5288 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1.1712451e+15 863.84334 1.1712451e+15 6.2742526e+12 10 0 1.1712451e+15 863.84334 1.1712451e+15 6.2742526e+12 Loop time of 0.975917 on 64 procs (64 MPI x 1 OpenMP) for 10 steps with 4915200 atoms Pair time (%) = 0.469341 (48.0923) Bond time (%) = 0.382535 (39.1974) Neigh time (%) = 0 (0) Comm time (%) = 0.0858165 (8.79342) Outpt time (%) = 0.00552575 (0.566211) Other time (%) = 0.0326997 (3.35066) Nlocal: 76800 ave 77506 max 76256 min Histogram: 32 0 0 0 0 0 16 0 0 16 Nghost: 17793.2 ave 18417 max 17212 min Histogram: 16 0 0 0 16 16 0 0 0 16 Neighs: 607175 ave 618719 max 599037 min Histogram: 16 16 0 0 0 16 0 0 0 16 Total # of neighbors = 38859200 Ave neighs/atom = 7.90592 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0