LAMMPS (24 Apr 2013) # ReaxFF potential for RDX system # this run is equivalent to reax/in.reax.rdx units real atom_style charge read_data data.rdx orthogonal box = (35 35 35) to (48 48 48) 1 by 1 by 1 MPI processor grid 21 atoms pair_style reax/c control.reax_c.rdx pair_coeff * * ffield.reax C H O N neighbor 2.5 bin neigh_modify every 10 delay 0 check no fix 1 all nve fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c fix 3 all press/berendsen iso 0.0 0.0 5000 thermo 10 thermo_style custom step temp epair etotal press timestep 0.00001 #dump 1 all atom 10 dump.reaxc.rdx #dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 1 pad 3 #run 100 min_style cg minimize 0.0 0.0 1000 10000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Memory usage per processor = 4.21352 Mbytes Step Temp E_pair TotEng Press 0 0 -1884.3081 -1884.3081 27186.179 10 0 -2038.1747 -2038.1747 -3822.4441 20 0 -2038.9212 -2038.9212 899.03279 30 0 -2039.287 -2039.287 -1081.4377 40 0 -2039.3869 -2039.3869 189.44362 50 0 -2039.5065 -2039.5065 -635.59226 60 0 -2039.5502 -2039.5502 -100.18431 70 0 -2039.5591 -2039.5591 57.903351 80 0 -2039.5645 -2039.5645 88.076335 90 0 -2039.5791 -2039.5791 -3.5999249 100 0 -2039.5841 -2039.5841 -125.97968 110 0 -2039.5873 -2039.5873 69.65269 120 0 -2039.5894 -2039.5894 77.392043 130 0 -2039.5911 -2039.5911 98.719824 140 0 -2039.5931 -2039.5931 50.614826 150 0 -2039.6073 -2039.6073 -40.363313 160 0 -2039.6089 -2039.6089 3.5830787 Loop time of 6.07413 on 1 procs for 160 steps with 21 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1884.30808275 -2039.60891167 -2039.60888107 Force two-norm initial, final = 1039.13 0.478558 Force max component initial, final = 346.417 0.154542 Final line search alpha, max atom move = 3.8515e-08 5.95219e-09 Iterations, force evaluations = 160 1457 Pair time (%) = 5.87169 (96.6673) Neigh time (%) = 0 (0) Comm time (%) = 0.00760508 (0.125204) Outpt time (%) = 0.0011282 (0.0185738) Other time (%) = 0.193701 (3.18895) Nlocal: 21 ave 21 max 21 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 546 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1106 ave 1106 max 1106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1106 Ave neighs/atom = 52.6667 Neighbor list builds = 0 Dangerous builds = 0