LAMMPS (24 Apr 2013) # ReaxFF potential for RDX system 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 # reax args: hbcut hbnewflag tripflag precision pair_style reax 6.0 1 1 1.0e-6 pair_coeff * * ffield.reax 1 2 3 4 neighbor 2.5 bin neigh_modify every 10 delay 0 check no fix 1 all nve #fix 2 all press/berendsen iso 0.0 0.0 5000 thermo 10 thermo_style custom step temp epair etotal press timestep 1 #dump 1 all custom 10 dump.reax.rdx id type q xs ys zs #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 = 2.90549 Mbytes Step Temp E_pair TotEng Press 0 0 -1885.1268 -1885.1268 27233.074 10 0 -2038.2891 -2038.2891 -1381.1795 18 0 -2038.9762 -2038.9762 515.43515 Loop time of 0.859009 on 1 procs for 18 steps with 21 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1885.1268164 -2039.06540374 -2038.97617507 Force two-norm initial, final = 1034.83 24.4215 Force max component initial, final = 345.532 8.93173 Final line search alpha, max atom move = 2.53214e-11 2.26164e-10 Iterations, force evaluations = 18 120 Pair time (%) = 0.857873 (99.8678) Neigh time (%) = 0 (0) Comm time (%) = 0.000618458 (0.0719967) Outpt time (%) = 7.51019e-05 (0.00874285) Other time (%) = 0.000442266 (0.0514857) 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