LAMMPS (5 Oct 2016) # REAX potential for ZnOH2 system # ..... units real atom_style charge read_data data.ZnOH2 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.ZnOH H O Zn Reading potential file ffield.reax.ZnOH 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.znoh 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 = 17.485 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7900.2668 0 -7900.2668 60.076093 3000 522.42599 -7928.9641 0 -7767.0098 -755.28778 Loop time of 6.38119 on 1 procs for 3000 steps with 105 atoms Performance: 10.155 ns/day, 2.363 hours/ns, 470.132 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2711 | 5.2711 | 5.2711 | 0.0 | 82.60 Neigh | 0.30669 | 0.30669 | 0.30669 | 0.0 | 4.81 Comm | 0.015599 | 0.015599 | 0.015599 | 0.0 | 0.24 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.78376 | 0.78376 | 0.78376 | 0.0 | 12.28 Other | | 0.004036 | | | 0.06 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 649 ave 649 max 649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3956 ave 3956 max 3956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3956 Ave neighs/atom = 37.6762 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:06