Hi everyone,

I'm running into an error when using the Dynamics (Production) module in Discovery Studio 2021. The error message says:
"CHARMm did not finish successfully. See charmm.log for more detail."

What's puzzling is that this error only occurs when I run the simulation with GPU acceleration. When I run the exact same protocol using only the CPU, it finishes without any problem.

I've attached screenshots of the error report. Could anyone help me understand what might be causing this GPU‑specific failure and suggest how to fix it?

I'm happy to provide the charmm.log file as well if that would help.

Thanks in advance for your insights!