A problem of maintaining temperature.


I want to run an simulation of nanoindentation on monolayer graphene.

I used the command of fix _ move wiggle for indentation. And I used the command of fix _ nvt for maintaining temperature.

But during simulation, temperature increased significantly and eventually atoms were lost.

I cannot fix this problem. Help me please.

Here below is my scripts.

The thermostat damping is obviously too large, but that is not the only problem. Try visualize the system, and you will see the graphene sheet is not stable at all, even without being indented.