RT-TDDFT detects memory leak

[1041176461]

Describe the bug

I use the same input file to run the RT-TDDFT twice, the program is abnormally interrupted at different MD steps, I suspect it may be due to memory accumulation that has not been released, resulting in insufficient memory, and then the program is interrupted

Expected behavior

No response

To Reproduce

td-test.zip

Environment

ABACUS commit 8a1f012

Additional Context

No response

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[1041176461]

And I suggest that a directory can be created for saving H(K), S(K) wfc(k).... files when out_app_flag is set to False, just like STRU directory for saving MD trajectory. Even though I can set out_interval, there are still too many files in OUT.*, output by current version.

[1041176461]

I also test the restart function, different scf ETOT is obtained

[AsTonyshment]

Got it, I will look into it very soon.

[1041176461]

ABACUS v3.5.4 can work well

[Satinelamp]

meet the same problem using another test case.

test.tar.gz

there are some errors showing in the log file (abacus.e16985):

abacus: /home/fuyiwei/software/abacus-develop/source/module_base/math_integral.cpp:128: static void ModuleBase::Integral::Simpson_Integral(int, const double *, double, double &): Assertion `mesh&1' failed.
abacus: /home/fuyiwei/software/abacus-develop/source/module_base/math_integral.cpp:128: static void ModuleBase::Integral::Simpson_Integral(int, const double *, double, double &): Assertion `mesh&1' failed.
abacus: /home/fuyiwei/software/abacus-develop/source/module_base/math_integral.cpp:128: static void ModuleBase::Integral::Simpson_Integral(int, const double *, double, double &): Assertion `mesh&1' failed.

[Satinelamp]

I did more tests, it seems ABACUS always crash when using velocity gauge and Heaviside type of electric field together.
velocity-gauge-heaviside.tar.gz

[ESROAMER]

example.zip
Here is an example of the interruption. Using a 4-process, 4-thread simulation, a severe memory leak in some processes happens at a random step (around step 2000).

[AsTonyshment]

This memory leak stems from several causes, primarily originating from the grid integration module. After several pull requests (including #6296, #6375, and #6515), we are pleased to observe that RT-TDDFT now rarely exhibits memory leaks. This issue will be closed.

Before fix:

Current version: