restarting NPT MD

Luca luca.d... at gmail.com
Sun Oct 15 17:58:17 UTC 2017


Dear all
I tried to restart an NPT simulation by putting in my input file the 
following section:

 &EXT_RESTART ON
  RESTART_DEFAULT F
  RESTART_FILE_NAME myjob-1.restart
  RESTART_POS T
  RESTART_COUNTERS T
  RESTART_VEL T
  RESTART_THERMOSTAT T
  RESTART_BAROSTAT T
  RESTART_BAROSTAT_THERMOSTAT T
 &END EXT_RESTART

Notwithstanding the restart section, I get strong oscillation in the 
average pressure at the beginning of the restarted simulation (please see 
the attached). 
On the contrary, the temperature and the potential energy do not show (as 
expected) jumps. Could someone point out whether I am missing something in 
the restart section?
The simulation is an NPT_I simulation. I have also found the calculation 
crashes at the first iteration if I try a restart by changing NPT_I with 
NPT_F.  Is this normal? 
Do I have to add something else in the restart section?

Luca 
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