abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
GNU Lesser General Public License v3.0
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Differences in memory consumption between version 3.4.0 & 3.4.2 #290

Closed zhangzju closed 8 months ago

zhangzju commented 10 months ago

Details

Hi developers, I observed significant differences in memory consumption when performing the same calculations using different versions of abacus in similar environments.

Specifically, when I use version 3.4.0 of abacus, the memory consumption of all calculation processes is relatively stable and not high. When the number of processes is 32 (equal to the number of CPU cores), the average memory consumption is around 1.2GB. However, when I run the desired calculation with version 3.4.2 of abacus, this value keeps increasing and reaches around 3GB at generation 13. Finally, around generation 23, the process exits abnormally due to insufficient RSS. Related pics are as follows:

Detail version Normal Commit: 923b69739 (Wed Oct 4 08:03:06 2023 +0800) Abnormal Commit: 7670bb0 (Mon Nov 13 14:24:03 2023 +0800)

Result in 3.4.0 image

RSS in 3.4.0: image

Result in 3.4.2: image

RSS in 3.4.2: image

Enviroment information(32c 128g): image image

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mohanchen commented 8 months ago

Thanks! We suggest the issues be raised in another repository, https://github.com/deepmodeling/abacus-develop/issues