During the NVT relaxation, there is a sudden rise in temperature (>10000) of one geometry , but it stabilizes later during the NVE relaxation. Should I ignore this, or could it affect the final results?
When does this rise in temperature happen? In the very beggining of the simulation?
Also, what do you mean with “rise in temperature of one geometry”? You mean it happens when during an MD simulation with a given initial configuration but not with others?
I am simulating the melting of an Al-C composite powder by sequentially adding layers of aluminum and carbon particles. After constructing the full geometry, I used NVT to bring the system to the desired temperature, followed by NVE to relax it. While monitoring the temperature of each component separately, I observed that only the carbon has a surge in temperature during NVT, others are fine
You should never ignore things you don’t understand why they are happening. Only if you understand why, you can make an informed decision.
I would be very concerned of something like this. Most of the time this means you have bad simulation parameters. Either your force field parameters are incomplete or unsuitable or settings like timesteps are too aggressive. It is impossible to make an assessment from remote and based on very limited information, so you will have to properly investigate this yourself.