UO2 Equilibration temperature 300.0 pressure 0.0 ensemble npt hoover 0.01 0.1 equil 1000 scale 1 steps 10000 print 1000 stack 1000 stats 10 no index timestep 0.001 cutoff 6.5 rvdw cutoff 6.5 ewald precision 1E-8 job time 250000.0 close time 500.0 finish