Hello,
I’m running a protein–ligand simulation. The equilibration (on CPU) and
production run (on GPU) both completed smoothly. However, when I run the
same system’s equilibration using pmemd.MPI, I encounter a problem
specifically during the NPT step.
- MPI seems to be working correctly, as minimization and NVT steps both
completed without any issues.
- The box dimensions and parameters should be fine, since the same setup
runs successfully without MPI.
Could you please suggest what might be causing this issue? Also, let me
know which files or details I should share to help diagnose the problem.
Thank you for your time and guidance.
Best regards,
Surabhi Singh
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Received on Fri Nov 14 2025 - 22:30:04 PST
