# REAX potential for SiO2 system # ..... units real boundary p p p atom_style charge read_restart out.rst.5000000 # 4250ps #reset_timestep 0 pair_style reax/c NULL safezone 2.0 mincap 100 pair_coeff * * ffield.reax.zeolite H O Si neighbor 2 bin ### group ### group H type 1 group O type 2 group Si type 3 ### 300K ### neigh_modify every 10 delay 0 check no fix 4 all npt temp 1473 1473 50 iso 4000 4000 20 fix 7 all qeq/reax 1 0.0 10.0 1e-6 reax/c fix 5 all reax/c/species 1 30 200 specie.pyrolysis_npt.out element H O Si fix 6 all reax/c/bonds 1000 bonds.reaxc timestep 0.25 thermo_style custom step time temp press pe etotal density vol thermo_modify flush yes thermo 200 dump 1 all custom 1000 dump.280H2O_5000ps id type x y z # c_pe c_ke dump_modify 1 sort id restart 1000000 out.rst run 3000000 unfix 4 write_restart 5000ps.mpiio write_data 5000ps.data