Const Qty & EXT_RESTART

[Rolf David]

Good morning everyone,

I have a QM/MM simulation which runs for 0.5ps (1000steps) > Everything 
looks 'normal' (well not so much good, but not exploding). Const Qty is 
fluctuating up and down but not in a direction or the other.

I want to restart the calculation for another 0.5ps to reach 1ps > I use my 
last.restart, put it in EXT_RESTART section. Everything is read, 
coordinate, kin energy, temp, pot energy, const qty. but Const Qty goes up. 
And only up.

In fact the picture attached shows it. You see at precisely 1000 something 
goes nuts in the Const Qty. So I'm inclined to think there is something 
wrong in my 'restart' job. 

My restart input is the same as my first run except for renaming the 
project (0-1000 to 1000-2000)

&EXT_RESTART
  RESTART_DEFAULT TRUE
  RESTART_FILE_NAME run_0-1000.restart
&END EXT_RESTART

If you have some idea of what i'm doing wrong (for the restart), maybe 
RESTART_DEFAULT FALSE and set up RESTART_POS, RESTART_VEL, RESTART_QMMM, 
RESTART_THERMOSTAT ?

Thanks

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