LAMMPS (5 Oct 2016) # REAX potential for CHO system # ..... units real atom_style charge read_data data.CHO 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.cho H C O Reading potential file ffield.reax.cho 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.cho 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 = 17.7936 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10226.557 0 -10226.557 -106.09789 3000 548.72503 -10170.457 0 -10000.349 34.314945 Loop time of 11.5678 on 1 procs for 3000 steps with 105 atoms Performance: 5.602 ns/day, 4.284 hours/ns, 259.340 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 | 10.111 | 10.111 | 10.111 | 0.0 | 87.41 Neigh | 0.27992 | 0.27992 | 0.27992 | 0.0 | 2.42 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 0.14 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 1.1563 | 1.1563 | 1.1563 | 0.0 | 10.00 Other | | 0.004084 | | | 0.04 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4237 ave 4237 max 4237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4237 Ave neighs/atom = 40.3524 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:11