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NAO basis: Exx stress calculation is much slower than force. #8009

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@ErjieWu

Details

I used 2 processes and 8 threads to run the 3C-SiC case under HSE functional, the stress calculation takes more than half of total duration (4.05x of force calculation). It seems reasonable from the formula for getting force and stress. But I'm not sure if there still be optimization possibilities.
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Case files:
SiC_test.zip

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.

Activity

  1. changed the title [-]Exx stress calculation is much slower than force.[/-] [+]NAO basis: Exx stress calculation is much slower than force.[/+] on Oct 5, 2026
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    BugsBugs that only solvable with sufficient knowledge of DFTCompile & CICD & Docs & DependenciesIssues related to compiling ABACUSEXX and lr-TDDFTRelated to EXX or lr-TDDFTPerformanceIssues related to fail running ABACUS

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