units real dimension 3 boundary p p p atom_style charge read_data DMAC240_CNT3.dat pair_style reaxff NULL safezone 3.0 mincap 150 pair_coeff * * PAN_2019.reaxFF C H O N fix 2 all qeq/reaxff 1 0.0 10.0 1e-6 reaxff maxiter 400 #perform charge equilibration every timestep neighbor 0.5 bin neigh_modify every 1 delay 0 check yes group grpC type 1 group grpH type 2 group grpO type 3 group grpN type 4 #thermo 20 #thermo_style custom step pe lx ly lz press pxx pyy pzz #dump 1 all custom 10 singe_pan_min.dump mass type xs ys zs id type #min_style cg #minimize 1e-10 1e-10 5000 10000 #undump 1 timestep 0.2 reset_timestep 0 thermo 500 thermo_style custom step lx ly lz press pe temp velocity all create 300.0 234 fix 1 all npt temp 300.0 500.0 10.0 iso 1 1 10 dump 1 all custom 500 CNT_rising.dump mass type xs ys zs id type write_restart restart%.*.dat fileper 20000 run 100000 unfix 1 undump 1 thermo 1000 fix 1 all npt temp 500.0 500.0 10.0 iso 1 1 10 dump 1 all custom 1000 CNT_eq.dump mass type xs ys zs id type run 1000000