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 1 by 1 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 = 18.4119 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8505.1816 0 -8505.1816 -673.36566 3000 499.30579 -8405.1387 0 -8251.8401 -94.844317 Loop time of 12.5114 on 1 procs for 3000 steps with 104 atoms Performance: 5.179 ns/day, 4.634 hours/ns, 239.782 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 89.01 Neigh | 0.29816 | 0.29816 | 0.29816 | 0.0 | 2.38 Comm | 0.016993 | 0.016993 | 0.016993 | 0.0 | 0.14 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 1.0552 | 1.0552 | 1.0552 | 0.0 | 8.43 Other | | 0.004142 | | | 0.03 Nlocal: 104 ave 104 max 104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 694 ave 694 max 694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2927 ave 2927 max 2927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2927 Ave neighs/atom = 28.1442 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:12