LJ Argon integrator velocity verlet temperature 120.00 ensemble nve steps 1000000 equilibration 20000 multiple step 1 scale 10 print 50 stack 100 stats 10 rdf 1 traj 1 100 0 timestep 0.004312 cutoff 8.00 delr width 0.5000 rvdw cutoff 8.00 no electrostatics shake tolerance 1.0E-5 quaternion tolerance 1.0E-5 print rdf job time 600.00 close time 100.00 finish