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GROMACS editor after a run: internal file names, stale status, developer text #336

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@ohlincha

Seen 2026-10-15 in the GROMACS MD Optimize editor after a finished minimisation (Inputs tab, read only).

  1. Starting structure shows ecceSession_ecceMdOptimize.gro, a name built from the content type (ResourceUtils.C), instead of the attached file's name (em.gro). The editor should keep showing the name the user attached.
  2. Status line still reads "Ready: a topology and a starting structure are attached." (GromacsInputsPanel::refresh). After a run it should say the calculation has run and its inputs are fixed until Reset.
  3. Topology shows processed.gmxtop, the internal storage name; show processed.top, as attached.
  4. The intro paragraph includes developer detail ("A topology is kept as .gmxtop so it cannot be mistaken for an NWChem topology; the job still sees it as topol.top."). Keep the first two sentences.

For the GROMACS round, with #334.

Activity

  1. ohlincha commented on Oct 15, 2026

    @ohlincha
    CollaboratorAuthor

    Cause, from the code (not yet confirmed on a run):

    • Structure. The attached starting structure is stored as the task's RESTART_OUTPUT file (GromacsInputsPanel: STRUCTURE = JCode::RESTART_OUTPUT), and the job stages it as conf.gro for grompp. So the run did start from em.gro. mdrun then writes its final structure as _.gro (ecceSession_ecceMdOptimize.gro, gensub ~1547), and that comes back as the task's RESTART_OUTPUT. It replaces the attached file, and the panel goes on to label the final structure "Starting structure".
      • It is the right file for the next task in the study to start from, but the record of what this task started from is gone, and a Reset and rerun would start from the minimised structure, not em.gro.
    • Topology. processed.gmxtop is the stored copy of the attached processed.top. The rename is deliberate (so NWChem code does not take it for an NWChem topology); the content is unchanged.

    Fix: keep the attached input under its own type, separate from the run's restart output. Show both:

    • "Started from: em.gro"
    • "Final structure: ...", once the run has finished.

    Show the topology under its attached name.

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