LAMMPS (10 Jan 2012) # REAX 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 NULL pair_coeff * * ffield.reax 1 2 3 4 compute reax all pair reax/c variable eb equal c_reax[1] variable ea equal c_reax[2] variable elp equal c_reax[3] variable emol equal c_reax[4] variable ev equal c_reax[5] variable epen equal c_reax[6] variable ecoa equal c_reax[7] variable ehb equal c_reax[8] variable et equal c_reax[9] variable eco equal c_reax[10] variable ew equal c_reax[11] variable ep equal c_reax[12] variable efi equal c_reax[13] variable eqeq equal c_reax[14] 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 thermo 10 thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq timestep 1.0 dump 1 all atom 10 dump.reax.rdx run 100 Memory usage per processor = 3.36981 Mbytes Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq 0 0 -2047.6192 -2047.6192 1411.6059 -3290.6584 -45.555509 38.801279 0 64.431326 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57895 0 177.96181 10 3.6250746 -2047.8374 -2047.6213 -299.29788 -3286.7577 -47.570889 38.391844 0 64.071067 0 -49.560103 0 -12.514519 -10.341012 1331.2323 -253.18347 0 178.39505 20 3.4851966 -2047.9794 -2047.7716 475.20344 -3288.1123 -47.134454 38.410334 0 64.72975 0 -49.370822 0 -11.882226 -10.574851 1330.3468 -251.63641 0 177.24484 30 2.5132745 -2047.7704 -2047.6205 -340.63099 -3285.5229 -48.991864 38.019618 0 66.457332 0 -49.559786 0 -13.10045 -9.9781232 1329.2274 -251.73644 0 177.41485 40 3.0232311 -2047.9594 -2047.7792 21.700614 -3289.2578 -47.147547 38.279866 0 66.537178 0 -49.390314 0 -11.652525 -10.56356 1329.2708 -250.11063 0 176.07519 50 1.990721 -2047.738 -2047.6193 -714.43544 -3287.2234 -47.871139 38.207269 0 66.115851 0 -49.561576 0 -12.880091 -10.303605 1329.9753 -251.47217 0 177.27559 60 3.0207655 -2047.8057 -2047.6256 877.22909 -3291.9702 -45.868842 38.789238 0 65.02199 0 -49.476448 0 -12.119935 -10.715769 1332.8197 -253.50299 0 179.21763 70 3.7979867 -2048.0143 -2047.7878 -407.76315 -3284.4652 -48.020673 38.534105 0 63.022006 0 -49.542841 0 -12.774251 -10.465485 1330.3969 -254.29695 0 179.59816 80 3.7164824 -2047.8611 -2047.6396 220.95831 -3288.6586 -46.999324 38.381564 0 63.615152 0 -49.422698 0 -11.696876 -10.432264 1331.9644 -252.44099 0 177.82845 90 2.6654591 -2047.8079 -2047.649 -449.08758 -3285.2642 -48.012804 38.024045 0 64.608148 0 -49.343129 0 -12.394068 -10.291747 1329.3842 -249.5516 0 175.03318 100 2.7731308 -2047.8848 -2047.7195 -235.73754 -3287.2634 -47.364088 38.017482 0 64.838745 0 -49.418546 0 -11.472543 -10.400448 1329.4671 -249.31631 0 175.02711 Loop time of 0.270813 on 1 procs for 100 steps with 21 atoms Pair time (%) = 0.262195 (96.8178) Neigh time (%) = 0.000696182 (0.257071) Comm time (%) = 0.000518322 (0.191395) Outpt time (%) = 0.000496149 (0.183207) Other time (%) = 0.00690722 (2.55055) 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: 1110 ave 1110 max 1110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1110 Ave neighs/atom = 52.8571 Neighbor list builds = 10 Dangerous builds = 0