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Monitor a Calculation

Page type: Task guide
On this page

Determine what a calculation is doing, whether it reached a terminal state, and which files are safe to inspect while it runs.

What to watch

  • The calculation folder status in Explorer.
  • The right Calc panel for operation-specific progress and metrics.
  • Console and log.txt for downloads, SCF, optimizer, warnings, and errors.
  • Incremental trajectories or traces when the operation streams them.

Running, completed, failed, and canceled are lifecycle states. “Completed” means execution ended normally; it does not replace convergence or scientific validation.

Procedure

Calc panel for an in-progress water optimization: RUNNING badge, ENERGY and FMAX still reported as "--", STEPS at 45/120, the "Optimizing structure (FIRE)" status line, and Energy/Forces analysis rows both marked running

  1. Start the calculation and note its new folder/prefix.
  2. Keep the tab open while browser workers are active.
  3. Watch model downloads before diagnosing slow computation.
  4. Read current logs when progress stops changing.
  5. Cancel if geometry, memory use, or scientific setup is clearly wrong.
  6. After a terminal state, inspect the last log lines and structured result.

Verify the terminal state

StateWhat it provesNext action
RunningWorker has not reached a terminal eventContinue monitoring
CompletedOperation returned without a terminal execution errorCheck convergence/quality gates
FailedError stopped the runDiagnose root cause; distrust partial result
CanceledUser/system stopped workTreat artifacts as partial unless explicitly usable

Worker event reference

The calculation worker communicates through typed events. What each event proves:

EventWorkspace effectReader-visible consequence
startedMarks the workspace runningRunning status appears
assetProgressUpdates asset download stateModel/runtime progress can be displayed
calculationProgressUpdates broad stage progressStage message or fraction where implemented
scfStepUpdates SCF progress and selected logsIteration diagnostics for supported GFN operations
optimizationStepAdds a geometry frame and log entryLive optimization history where emitted
trajectoryStepAdds a trajectory frameLive trajectory state where emitted
partialResultMerges operation-specific partial structured dataOnly operations that actually emit it provide partial results
resultResolves the pending Script promise and publishes artifactsWorkspace can become completed
errorRejects the promise and marks the workspace failedError state and message appear
done without resultClears the active worker reference and rejects the promiseNo usable result; the workspace can remain labelled running — treat as failed (Known Limitations)

Live observability differs by operation — an operation that emits no frame events shows no live trajectory, and that absence is normal, not a stall.

Troubleshooting

SymptomCheckResponse
No progress after StartModel download/ConsoleWait for download or inspect network/cache error
UI responsive but metric unchangedlog.txt and operation costDistinguish slow step from stalled worker
Browser memory rises quicklyAtom/frame/supercell/image countCancel and reduce workload
Folder is redFinal error in logFix cause before rerun
Completed but unconvergedResult/stage diagnosticsReject or continue with justified settings