units real dimension 3 boundary p p p atom_style full read_data 2bnsheet.data pair_style hybrid/overlay drip reax/c lmp_control pair_coeff * * drip BN_real.drip B N pair_coeff * * reax/c ffield.reax2.BN B N neighbor 0.2 bin neigh_modify every 10 delay 0 check no #fix 1 all nve temp fix 1 all qeq/reax 1 0.0 10.0 1e-6 reax/c thermo 100 thermo_style custom step temp pe press vol lx density dump 2 all custom 100 md.lammpstrj id type x y z minimize 1.0e-15 1.0e-15 100000 100000 fix 2 all nvt temp 10 10 100 dump 3 all custom 100 md2.lammpstrj id type x y z run 200000 unfix 2