Hello ,
So, i’ve played around with the q and velocity parameters to get a “feel” of the system… yet I still couldn’t overcome one problem
My system is composed of mixture of simple organic molecules and i’m trying to see what happens when I shock compress the system with the fix-msst method and reaxff potential.
after about 70% of the simulation steps, the system “blows up” ! the temp goes around 70,000K with a constant monotonic rise from time=0 (300K) to time=67660 where the temp is 74,000K !
it can’t be that exothermic, right ?
so I guess I’m doing something completely wrong here…
my system is minimized and equilibrated at 300K and 1 atm before the shock run.
Here is a sample input script I use for the shock run:
Hello ,
So, i’ve played around with the q and velocity parameters to get a “feel” of the system… yet I still couldn’t overcome one problem
My system is composed of mixture of simple organic molecules and i’m trying to see what happens when I shock compress the system with the fix-msst method and reaxff potential.
after about 70% of the simulation steps, the system “blows up” ! the temp goes around 70,000K with a constant monotonic rise from time=0 (300K) to time=67660 where the temp is 74,000K !
it can’t be that exothermic, right ?
so I guess I’m doing something completely wrong here…
my biggest concern would always be: is the parameter set that you are using
meant to be used for the circumstances that you are using it under?
in your specific case, i would recommend to test up front if you can
run a stable dynamics under high pressure and/or high temperature.
please also keep in mind that for small system sizes fluctuations
in both, temperature and pressure, can be much larger than what
you macroscopically would expect.
cheers,
axel.