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Fix: Change int to long long in save_sparse to avoid overflow. - #6743

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mohanchen merged 3 commits into
deepmodeling:developfrom
ErjieWu:fix
Dec 1, 2025
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Fix: Change int to long long in save_sparse to avoid overflow.#6743
mohanchen merged 3 commits into
deepmodeling:developfrom
ErjieWu:fix

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@ErjieWu

@ErjieWu ErjieWu commented Nov 28, 2025

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Linked Issue

Fix #6730

What's changed?

  • Change int to long long in save_sparse to avoid overflow.

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ErjieWu marked this pull request as draft November 28, 2025 07:47
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ErjieWu marked this pull request as ready for review December 1, 2025 04:12
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ErjieWu commented Dec 1, 2025

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Ready for merge. Another question is the speed for get_S calculation.
In #6460 , we've tested the bottleneck for get_S calculation for systems with not so large atom numbers and found std::map restrict the performance. However, for large systems, I/O is also bottleneck. For R=[0 0 0], the number of non-zero element can be larger than 2^31 and the io for this R is extremely slow (Data write in order in 3 lines). Maybe there are some solutions to this.

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LGTM

@mohanchen mohanchen added Refactor Refactor ABACUS codes Features Needed The features are indeed needed, and developers should have sophisticated knowledge labels Dec 1, 2025
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mohanchen merged commit 414f59a into deepmodeling:develop Dec 1, 2025
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@JTaozhang

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thanks a lot for help. So the problem will be disappeared in the new version?

Best,
Tao

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ErjieWu deleted the fix branch December 23, 2025 05:19
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get_s producing super large overlap matrix failed

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