LAMMPS (15 May 2015) Lattice spacing in x,y,z = 4.43 4.43 4.43 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) 1 by 1 by 1 MPI processor grid Created 32000 atoms Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes master list distance cutoff = 8.45 Setting up run ... Memory usage per processor = 9.18789 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 -741.55469 0 85.684388 -34.939092 100 108.37517 -362.56658 0 85.694308 3963.7892 Loop time of 2.95205 on 1 procs for 100 steps with 32000 atoms Pair time (%) = 2.52074 (85.3894) Neigh time (%) = 0.347949 (11.7867) Comm time (%) = 0.0228171 (0.772925) Outpt time (%) = 0.000188828 (0.00639649) Other time (%) = 0.0603588 (2.04464) Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20131 ave 20131 max 20131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.88909e+06 ave 1.88909e+06 max 1.88909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1889091 Ave neighs/atom = 59.0341 Neighbor list builds = 5 Dangerous builds = 0