units metal boundary p p p atom_style atomic neighbor 0.3 bin neigh_modify delay 5 # create geometry lattice diamond 3.57 region box1 block -7.14 7.14 -7.14 7.14 -7.14 7.14 units box create_box 2 box1 create_atoms 1 region box1 units box mass * 12.0 # Brenner potential newton on pair_style airebo 1.0 1 1 pair_coeff * * ../potentials/CH.airebo C H # initial velocities compute calculo1 all temp compute calculo2 all coord/atom 2.0 velocity all create 300.0 274878 fix 1 all nve #fix 3 all temp/rescale 1000 300.0 300.0 5.0 1.0 # Run timestep 0.001 thermo 100 thermo_modify temp calculo1 run 1000