constant volume MD
 &cntrl
  ig     = %(rand_seed)i,
  lastist= 4000000,
  lastrst= 4000000,
  ntx    = 5,       irest  = 1,
  ntpr   = 500,
  ntwr=5000, ntwx=%(ntwx)i, ntwv=%(ntwv)i,
  ntwprt = %(lenatoms)i,
  ntb    = 1,
  cut    = 9.0,
  imin   = 0,
  nstlim = %(n_steps)i,
  dt     = %(dt)f,   nrespa = 2,
  ntc    = 2,       tol    = 0.00001,
  ntf    = 2,
  temp0  = 300.0,   tempi  = 300.0,
  ntt    = 1,
  nscm   = 1000,
  ntb    = 1,
  ntp    = 0,
 &end
