units metal atom_style atomic/cuda boundary p p p read_data Ge.geo pair_style tersoff/cuda pair_coeff * * SiCGe.tersoff Ge timestep 0.001 compute peratom all pe/atom compute pe all reduce sum c_peratom thermo 5 thermo_style custom step pe c_pe thermo_modify format float %15.14g lost warn dump geometry all custom 100 Ge.dump id type x y z c_peratom dump_modify geometry format "%d %d %20.15g %20.15g %20.15g %20.15g" velocity all create 2400 21642 mom yes rot yes dist gaussian fix thold all nvt/cuda temp 2400 2400 0.100 run 1000 unfix thold