short md, npt ensemble, trunc oct
 &cntrl
   ntx=1, irest=0,
   ntc=2, ntf=2, tol=0.0000001, 
   nstlim=20, ntt=1,
   tempi=300.0, temp0=300.0,
   ntb=2,ntp=1,
   ntpr=1, ntwr=10000, ntwx=5,
   dt=0.001,
 /