#DP_A_DNT_16_1500C ##---------------INITIALIZATION------------------------------- units metal dimension 3 boundary p s s atom_style molecular ##---------------ATOM DEFINITION------------------------------ read_data DP_A_DNT_16.data ##---------------FORCE FIELDS--------------------------------- bond_style harmonic bond_coeff * 0.0 1.0 pair_style airebo 3.0 pair_coeff * * CH.airebo H C C C C H special_bonds lj/coul 1.0 1.0 1.0 ##---------------neighbor list--------------------------------- neighbor 2.0 bin neigh_modify every 1 ##---------------minimize--------------------------------- min_style sd minimize 1.0e-4 1.0e-6 100 1000 ##---------------SETTINGS------------------------------------- compute 1 all pe/atom compute Peall all pe compute 2 all property/local batom1 batom2 btype compute BondLength all bond/local dist compute LongestBond all reduce max c_BondLength timestep 0.001 variable stemp equal 1500 velocity all create ${stemp} 12345 units box dist gaussian fix 1 all npt temp ${stemp} ${stemp} 0.1 x 0 0 0.1 drag 0.1 fix 2 all momentum 1 linear 1 1 1 angular rescale # refresh/timestep bondtype Rmax probablity(100% seed) fix 3 all bond/break 1 1 2.0 prob 1 85784 fix 4 all bond/break 1 2 2.0 prob 1 85784 fix 5 all bond/break 1 3 2.0 prob 1 85784 fix 6 all bond/break 1 4 2.0 prob 1 85784 fix 7 all bond/break 1 5 2.0 prob 1 85784 variable bondsNumber equal bonds variable inBrokenBonds equal f_4[2] variable interBrokenBonds equal f_5[2] variable outBrokenBonds equal f_6[2] variable totalBrokenBonds equal ${inBrokenBonds}+${interBrokenBonds}+${outBrokenBonds} ##---------------OUTPUT-------------------------------------- thermo_style custom step temp etotal v_totalBrokenBonds c_LongestBond dump 1 all custom 1000 DP_A_DNT_16_1500C id type x y z c_1 thermo 200 thermo_modify lost warn ##---------------RELAXATION-------------------------------------- run 50000