LAMMPS (15 Feb 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 2 by 2 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 = 12.2102 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10197.932 0 -10197.932 38.347492 3000 504.05354 -10089.494 0 -9933.2351 868.32505 Loop time of 10.1007 on 4 procs for 3000 steps with 105 atoms Performance: 6.415 ns/day, 3.741 hours/ns, 297.008 timesteps/s 99.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8302 | 8.8977 | 8.9665 | 1.9 | 88.09 Neigh | 0.12746 | 0.15208 | 0.17707 | 4.6 | 1.51 Comm | 0.058354 | 0.12782 | 0.19715 | 15.8 | 1.27 Output | 2.0027e-05 | 2.1517e-05 | 2.5988e-05 | 0.1 | 0.00 Modify | 0.89238 | 0.91915 | 0.94509 | 2.0 | 9.10 Other | | 0.004008 | | | 0.04 Nlocal: 26.25 ave 46 max 8 min Histogram: 1 0 0 1 0 1 0 0 0 1 Nghost: 399.5 ave 512 max 288 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 1010.75 ave 1818 max 420 min Histogram: 1 0 1 1 0 0 0 0 0 1 Total # of neighbors = 4043 Ave neighs/atom = 38.5048 Neighbor list builds = 300 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:10