Out of memory bug in DCU calculation (Stress Memory)

[pxlxingliang]

Describe the bug

I use Sugon DCU to calculate the SCF of 216 Si, and when calcualte the stress, ABACUS stopped, and throw below error:

009_216Si.zip

Unexpected Device Error /public/home/abacus/abacus-dcu/source/module_psi/kernels/rocm/memory_op.hip.cu:48: hipErrorOutOfMemory, out of memory

Expected behavior

No response

To Reproduce

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Environment

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Additional Context

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[WHUweiqingzhou]

@denghuilu could you have a look and leave a suggestion?

[denghuilu]

The error encountered appears to be an Out of Memory (OOM) issue, as indicated by the program's output. The computation of stress typically demands additional device memory, which may lead to this problem, especially when dealing with a significantly large system.

[WHUweiqingzhou]

@dyzheng could you have a look?

[dyzheng]

To check this problem, we should add Memory::record() for
"https://github.com/deepmodeling/abacus-develop/blob/develop/source/module_hamilt_pw/hamilt_pwdft/stress_func_nl.cpp#L59-L62" first.

[dyzheng]

#4047 will solve this Issue, maybe in this week.