Large memory required for NSCF calculations

[iduygnay]

Details

When I do large-scale band calculation, it reports oom. Please help me to set reasonable settings. The number of atoms is 2400+. The transcript is:

Task list for Issue attackers (only for developers)

• [ ] Reproduce the performance issue on a similar system or environment.
• [ ] Identify the specific section of the code causing the performance issue.
• [ ] Investigate the issue and determine the root cause.
• [ ] Research best practices and potential solutions for the identified performance issue.
• [ ] Implement the chosen solution to address the performance issue.
• [ ] Test the implemented solution to ensure it improves performance without introducing new issues.
• [ ] Optimize the solution if necessary, considering trade-offs between performance and other factors (e.g., code complexity, readability, maintainability).
• [ ] Review and incorporate any relevant feedback from users or developers.
• [ ] Merge the improved solution into the main codebase and notify the issue reporter.

[mohanchen]

OK, we will try to help you asap.

[mohanchen]

Could you upload at least your INPUT file? @iduygnay

[kirk0830]

@iduygnay Hi, could you try this keyword? https://abacus.deepmodeling.com/en/latest/advanced/input_files/input-main.html#mem-saver

[iduygnay]

I tried mem_saver = 1, but still oom. Now, the INPUT and the transcript are shown below.