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) 32 by 2 by 32 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 = 4.54404 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 0.0327378 on 2048 procs (2048 MPI x 1 OpenMP) for 10 steps with 4915200 atoms Pair time (%) = 0.0115032 (35.1375) Bond time (%) = 0.0101406 (30.9753) Neigh time (%) = 0 (0) Comm time (%) = 0.00987395 (30.1607) Outpt time (%) = 0.000391185 (1.1949) Other time (%) = 0.000828805 (2.53165) Nlocal: 2400 ave 2579 max 2255 min Histogram: 224 256 160 320 224 96 448 192 64 64 Nghost: 2156.44 ave 2250 max 2045 min Histogram: 32 128 160 256 288 288 416 224 160 96 Neighs: 18974.2 ave 21509 max 16968 min Histogram: 279 153 232 303 169 268 292 220 48 84 Total # of neighbors = 38859200 Ave neighs/atom = 7.90592 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0