echo screen dimension 3 boundary p p p atom_style atomic units metal newton on #read_data data.testAlongnr read_data data.AlonGNR dump 1 all custom 500 releasedall_equilibrate.lammpstrj id type x y z ##SPECIFYING SEPARATE GROUPS group aluminum type 1 group graphene type 2 #POTENTIAL FIX pair_style hybrid eam/alloy lj/cut 15.0 pair_coeff * * eam/alloy Al99.eam.alloy Al NULL pair_coeff 2 2 lj/cut 0.002415 3.4 #pair_coeff 2 2 lj/cut 0.00239 3.4 pair_coeff 1 2 lj/cut 0.0079 3.9495 #TIMESTEP - SHUZE USED 0.0001ps #timestep 0.0005 timestep 0.0005 thermo 100 thermo_style custom step temp press vol pe ke etotal neighbor 3.0 bin #neigh_modify exclude group aluminum aluminum check no neigh_modify delay 0 every 1 check yes min_style cg min_modify line quadratic minimize 1.0e-20 1.0e-15 10000 1000000 #thermo 500 #thermo_style custom step temp press vol pe ke etotal #velocity all create 300.0 4928459 dist gaussian units box #fix 1 graphene rigid/nvt single temp 300.0 2200.0 50 #fix 2 aluminum nvt temp 300.0 2200.0 50 #run 5000 #run 5000000 #unfix 2 write_restart equil.restart1 #fix 1 all npt temp 300.0 300.0 0.1 iso 0.0 0.0 1000 #run 500 #run 500000 #unfix 1 #fix 3 all nve #run 1000000 #write_restart equil.restart2