heating up MD
 &cntrl
  nstlim=10, dt=0.002, imin=0, ntpr=1, ntwx=100000,ntwr=100000,
  tempi=300.0, temp0=300.0, ntt=3, gamma_ln=1.0, tautp=2.0, ig=-1,
  ntb=1, ntp=0, irest=0, 
  ntc=2, ntf=2,
 /

