LAMMPS (5 Oct 2016) # REAX potential for high energy CHON systems # ..... units real atom_style charge read_data data.RDX orthogonal box = (0 0 0) to (25 25 25) 1 by 1 by 1 MPI processor grid reading atoms ... 105 atoms pair_style reax/c lmp_control pair_coeff * * ffield.reax.rdx H C O N Reading potential file ffield.reax.rdx with DATE: 2010-02-19 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.rdx 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 = 18.1116 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10197.932 0 -10197.932 38.347492 3000 510.85923 -10091.694 0 -9933.3253 1668.5084 Loop time of 18.9088 on 1 procs for 3000 steps with 105 atoms Performance: 3.427 ns/day, 7.003 hours/ns, 158.657 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.724 | 17.724 | 17.724 | 0.0 | 93.73 Neigh | 0.27457 | 0.27457 | 0.27457 | 0.0 | 1.45 Comm | 0.015814 | 0.015814 | 0.015814 | 0.0 | 0.08 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.89014 | 0.89014 | 0.89014 | 0.0 | 4.71 Other | | 0.004246 | | | 0.02 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 645 ave 645 max 645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3061 ave 3061 max 3061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3061 Ave neighs/atom = 29.1524 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:19