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What's changed?

  • Fix an extremely serious bug that causes incorrect results in GPU RT-TDDFT calculation, which exists since version v3.9.0.10.
  • Add some timers for host-device communication time statistics in RT-TDDFT.

Tests

Testing system: Si-8 with k-points sampling 16×16×16

Si8_efield_current_energy_x

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@mohanchen mohanchen left a comment

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Nice job

@mohanchen
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What's the bug?

@mohanchen mohanchen added Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes GPU & DCU & HPC GPU and DCU and HPC related any issues labels Dec 11, 2025
@mohanchen mohanchen merged commit 32ef0ed into deepmodeling:develop Dec 11, 2025
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@AsTonyshment AsTonyshment deleted the td_gpu_bugfix branch December 11, 2025 11:37
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Bugs Bugs that only solvable with sufficient knowledge of DFT GPU & DCU & HPC GPU and DCU and HPC related any issues Refactor Refactor ABACUS codes

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2 participants