You haven't said what the problem is. Please copy the error message or
whatever happens. Also give your mpi command line script and say why you
are using mpi.
On Sat, Nov 15, 2025, 1:22 AM Surabhi Singh 24933024 via AMBER <
amber.ambermd.org> wrote:
> 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 Sat Nov 15 2025 - 03:00:04 PST
