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Length gague rt-tddft terminated during current calculation #5784

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ESROAMER opened this issue Dec 30, 2024 · 0 comments
Open
16 tasks

Length gague rt-tddft terminated during current calculation #5784

ESROAMER opened this issue Dec 30, 2024 · 0 comments
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Bugs Bugs that only solvable with sufficient knowledge of DFT

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@ESROAMER
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ESROAMER commented Dec 30, 2024

Describe the bug

Running length gague rt-tddft with out_current 1 will terminated the program at the first time step during current calculation. Here is an example.
ex.zip
The program runs normally when using 1 thread and 20 processes, but it crashes when using 1 thread and 28 processes. The same problem does not occur in the velocity gauge.

Expected behavior

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To Reproduce

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@mohanchen mohanchen added the Bugs Bugs that only solvable with sufficient knowledge of DFT label Dec 31, 2024
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Labels
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