heat NVT 20ps
 &cntrl
  imin=0, irest=0, ntx=1,
  nstlim=10000, dt=0.002,
  ntc=2, ntf=2, cut=8.0,
  ntt=3, gamma_ln=1.0,
  ntb=1, ntp=0,
  tempi=0.0, temp0=300.0,
  ntpr=100, ntwx=100, ntwr=10000,
  ioutfm=1,
 /

