Ce2O3Y-R33 temperature 3400.0 pressure 0.0 steps 1000000 equilibration steps 9000000 scale every 1 steps timestep 0.001 ps multiple timestep 1 steps cutoff 10.0 angstrom delr 2.5 angstrom print every 10 steps rdf sampling every 10 steps print rdf job time 10000000 seconds close time 1000 seconds ewald precision 1d-3 ensemble nve stats every 100 steps stack 100 deep trajectory nstraj=0001 istraj= 100 keytrj=0 finish