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Use correct Intel MKL config file for CMake #1615

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caic99 opened this issue Dec 3, 2022 · 3 comments
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Use correct Intel MKL config file for CMake #1615

caic99 opened this issue Dec 3, 2022 · 3 comments
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Bugs Bugs that only solvable with sufficient knowledge of DFT

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@caic99
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caic99 commented Dec 3, 2022

Describe Current Status and Possible Solution

Currently, we use a naive implementation to find MKL libraries in ABACUS. This might cause some problems on choosing the correct library when the environment is complicated, and might result in numerical errors. I strongly doubt this is the root cause of #1413 and #1121 .
Since Intel OneAPI(2020+), the Intel MKL comes up with officially supported CMake config files. We should use it whenever possible, and take our implementation as a fall back when using legacy MKL versions.

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@caic99 caic99 added the Bugs Bugs that only solvable with sufficient knowledge of DFT label Dec 3, 2022
@dyzheng
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dyzheng commented Apr 3, 2023

Has this Issue been solved? @caic99

@caic99
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caic99 commented Apr 4, 2023

Has this Issue been solved? @caic99

No.
@baixiaokuang Any updates?

@mohanchen
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Move to discussion

@deepmodeling deepmodeling locked and limited conversation to collaborators Apr 22, 2023
@mohanchen mohanchen converted this issue into discussion #2299 Apr 22, 2023

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