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Execution and Projects

Review the input

Execution contains the generated OpenQP input and its filename. The filename must end in .oqp or .inp and cannot contain a directory path. Studio normally uses the project name for the input and log filenames.

The editor accepts an existing concise .oqp input and, for compatibility, legacy .inp text. Workflow generation itself produces concise .oqp input.

Select where calculations run

Choose a runner before Run becomes available:

  • OpenQP (bundled) uses the engine delivered with or installed by Studio.
  • OpenQP (local) uses an openqp executable found on the local search path.
  • WSL uses a detected OpenQP installation in Windows Subsystem for Linux.

The menu displays each engine's detected version when available. Selecting a runner is explicit; Studio does not silently substitute the bundled engine for a missing local installation.

Hardware and memory

Execution host reports logical and physical CPU information, total and available memory, and the active platform. Set OpenMP threads according to the calculation and available physical cores.

Studio estimates memory demand from the input before submission. If the estimate exceeds currently available RAM, the job is refused with a RAM-limit message. This is an admission check, not a proof that every accepted calculation will fit: basis size, method, engine implementation, and other running programs still affect peak memory.

Results folder

Choose Results folder from File or Execution to place projects in a visible, writable directory. The default on macOS and Linux is:

~/Documents/OQP Studio/jobs

If that location cannot be written, Studio tries ~/OQP Studio/jobs, its application-support directory, and finally a temporary directory. The active location is displayed in Execution. Choosing an explicit durable folder is recommended because a system temporary directory may be cleaned automatically.

Each job directory contains its input, calculation log, metadata, and any JSON, Molden, trajectory, cube, or other files written by OpenQP. These are ordinary user files and can be copied to another computer or opened independently.

Run and monitor

Select Run and follow Live log. This panel follows the actual calculation log rather than the backend process console. Job states include queued, running, cancelling, cancelled, done, not converged, and failed.

A result can be scientifically incomplete even when the process exits normally. Studio marks a recognized unconverged optimization as not converged, retains the best geometry, and offers Restart in Analysis. Restart prepares a new input using that retained geometry and preserves the original runner and thread selection when they remain available.

Use Stop on a queued or running job to request termination. Studio first asks the process to terminate and escalates if it does not stop. Partial output already written remains in the project directory for inspection.

Existing calculations

Analysis can import files produced outside Studio. Select Open existing results, then choose related log, JSON, Molden, trajectory, cube, input, and coordinate files together. Studio copies them into a managed project so its analysis tools can refer to one stable set of files.