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) 16 by 2 by 16 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 = 8.02864 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 0.120147 on 512 procs (512 MPI x 1 OpenMP) for 10 steps with 4915200 atoms Pair time (%) = 0.0521854 (43.4346) Bond time (%) = 0.0449107 (37.3797) Neigh time (%) = 0 (0) Comm time (%) = 0.0201737 (16.7909) Outpt time (%) = 0.000975869 (0.812229) Other time (%) = 0.00190137 (1.58253) Nlocal: 9600 ave 9842 max 9307 min Histogram: 32 32 32 32 64 160 32 32 32 64 Nghost: 4854.19 ave 5076 max 4464 min Histogram: 32 0 64 32 0 64 0 160 64 96 Neighs: 75896.9 ave 79436 max 71906 min Histogram: 32 32 4 60 84 164 16 43 13 64 Total # of neighbors = 38859200 Ave neighs/atom = 7.90592 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0