LAMMPS (5 Oct 2016) # REAX potential for Nitroamines system # ..... units real atom_style charge read_data data.AB orthogonal box = (0 0 0) to (25 25 25) 1 by 2 by 2 MPI processor grid reading atoms ... 104 atoms pair_style reax/c lmp_control pair_coeff * * ffield.reax.AB H B N Reading potential file ffield.reax.AB with DATE: 2011-02-18 neighbor 2 bin neigh_modify every 10 delay 0 check no fix 1 all nve fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq fix 3 all temp/berendsen 500.0 500.0 100.0 timestep 0.25 #dump 1 all atom 30 dump.reax.ab run 3000 Neighbor list info ... 2 neighbor list requests update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 5 5 5 Memory usage per processor = 12.622 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8505.1816 0 -8505.1816 -673.36566 3000 496.56561 -8405.3755 0 -8252.9182 472.58916 Loop time of 7.23109 on 4 procs for 3000 steps with 104 atoms Performance: 8.961 ns/day, 2.678 hours/ns, 414.875 timesteps/s 99.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.705 | 5.7262 | 5.7504 | 0.7 | 79.19 Neigh | 0.14367 | 0.15976 | 0.16805 | 2.4 | 2.21 Comm | 0.053353 | 0.077311 | 0.097821 | 5.7 | 1.07 Output | 1.812e-05 | 1.9848e-05 | 2.408e-05 | 0.1 | 0.00 Modify | 1.2559 | 1.2647 | 1.2818 | 0.9 | 17.49 Other | | 0.003126 | | | 0.04 Nlocal: 26 ave 35 max 13 min Histogram: 1 0 0 0 0 1 0 0 1 1 Nghost: 421 ave 450 max 377 min Histogram: 1 0 0 0 0 1 0 0 1 1 Neighs: 847.25 ave 1149 max 444 min Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 3389 Ave neighs/atom = 32.5865 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:07