Issue running custom system with AI2BMD

[tianyi-shui]

I’m trying to run a simulation with my own 76-residue protein(PDB ID: 1UBQ) system using ff19SB and TIP3P (GPU: A100). The official example runs fine, but my system fails with the following error:
"Thermostat detects a temperature runaway condition, cannot proceed."
I tried increasing the box size, but that led to another issue:
"[Errno 32] Broken pipe."
I suspect the problem might be due to insufficient equilibration. I’ve already tried extending the minimization and equilibration steps, and increasing the box size, but neither solved the issue.
Has anyone successfully used AI2BMD to simulate their own (non-example) system? Any advice or suggestions would be greatly appreciated!