Efficiency & Timing

These options provide control over computational resource usage, reporting, and restarting calculations.

• UseSaveData: A global flag that tells Siesta to use any available restart files (like the density matrix .DM or coordinates .XV) to continue a previous calculation.
• MaxWalltime: Sets a maximum wall-clock time for the job. Siesta will attempt to shut down cleanly before this time is exceeded, which is crucial for jobs running on HPC clusters with time limits.
• Reporting & Timers: These controls allow you to get detailed reports on memory allocation and the time spent in different parts of the code, which is useful for performance analysis and debugging.