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Build: update MKL version for ELPA#3227

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dyzheng merged 3 commits intodeepmodeling:developfrom
caic99:mkl
Nov 17, 2023
Merged

Build: update MKL version for ELPA#3227
dyzheng merged 3 commits intodeepmodeling:developfrom
caic99:mkl

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@caic99 caic99 commented Nov 17, 2023

Reminder

  • Have you linked an issue with this pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Linked Issue

Fix #2935
Fix #2960

What's changed?

According to the test result from @dyzheng , Intel oneAPI toolkit 2023.2.0 has compatibility problem with ELPA, resulting in memory leak. This issue will not happen on 2023.1 or 2024.0.
This PR bumped toolkit version to 2024, the latest one, and updated install commands.
Running test cases in the new docker image will not further have memork leaks (thanks @dyzheng ).

@caic99 caic99 requested a review from dyzheng November 17, 2023 08:28
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Thanks for your contribution! This PR is urgent.

@dyzheng dyzheng enabled auto-merge (squash) November 17, 2023 08:59
@dyzheng dyzheng disabled auto-merge November 17, 2023 09:13
@dyzheng dyzheng merged commit c934740 into deepmodeling:develop Nov 17, 2023
@caic99 caic99 deleted the mkl branch November 17, 2023 09:14
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Memory leak in ELPA diagonalization possibility of memory leak : job is killed by SIGNAL 9 after several scf steps.

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