Heating up the system equilibration stage 1
 &cntrl
  nstlim=500000, dt=0.002, ntx=1, irest=0, ntpr=5000, ntwr=5000, ntwx=5000,

  tempi =100.0, temp0=300.0, ntt=1, tautp=2.0,
 
  ntb=1, ntp=0,

  ntc=2, ntf=2,
 
&end