LAMMPS (5 Oct 2016) # REAX potential for Fe/O/H system # ..... units real atom_style charge read_data data.FeOH3 orthogonal box = (0 0 0) to (25 25 25) 1 by 2 by 2 MPI processor grid reading atoms ... 105 atoms pair_style reax/c lmp_control pair_coeff * * ffield.reax.Fe_O_C_H H O Fe Reading potential file ffield.reax.Fe_O_C_H 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.feoh 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 = 12.3695 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9715.3326 0 -9715.3326 -139.61126 3000 534.48882 -9638.0405 0 -9472.3467 127.47989 Loop time of 4.78344 on 4 procs for 3000 steps with 105 atoms Performance: 13.547 ns/day, 1.772 hours/ns, 627.164 timesteps/s 99.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7061 | 3.7503 | 3.7853 | 1.5 | 78.40 Neigh | 0.14361 | 0.16388 | 0.18297 | 3.4 | 3.43 Comm | 0.062001 | 0.098492 | 0.14111 | 9.0 | 2.06 Output | 2.0981e-05 | 2.2948e-05 | 2.7895e-05 | 0.1 | 0.00 Modify | 0.75012 | 0.76764 | 0.78678 | 1.5 | 16.05 Other | | 0.003105 | | | 0.06 Nlocal: 26.25 ave 35 max 12 min Histogram: 1 0 0 0 0 0 0 2 0 1 Nghost: 408 ave 462 max 348 min Histogram: 1 0 0 0 1 0 1 0 0 1 Neighs: 1107 ave 1428 max 453 min Histogram: 1 0 0 0 0 0 0 1 0 2 Total # of neighbors = 4428 Ave neighs/atom = 42.1714 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:05