Dear Users,
My simulation model is gold at 1773 K with periodic boundary conditions. My simulation is in NPT with Tstart and Tstop borth at 1773 K and Tdamp is 1. Pstart and Pstop are both 1 atm and Pdamp is 1. The problem is when I start the simulation the temperature suddenly increases to about 6000 K right at the beginning and then decreases to the specified temperature of 1773 as the simulation proceeds. I also have a 7 figure value for pressure which I think is very high. I am using metal units. I have no idea what is going wrong. I have also tried other damp values but it didn't help.
Regards,
Melika Vokhshoori
Dear Users,
My simulation model is gold at 1773 K with periodic boundary conditions.
My simulation is in NPT with Tstart and Tstop borth at 1773 K and Tdamp is
1. Pstart and Pstop are both 1 atm and Pdamp is 1. The problem is when I
start the simulation the temperature suddenly increases to about 6000 K
right at the beginning and then decreases to the specified temperature of
1773 as the simulation proceeds. I also have a 7 figure value for pressure
which I think is very high. I am using metal units. I have no idea what is
going wrong. I have also tried other damp values but it didn't help.
your initial geometry has a very high potential energy, e.g. through close
contacts, or through not being generated to be consistent with your choice
of force field. what is happening is then normal equilibration of such a
system.
axel.