RT-TDDFT abnormally interrupted

1041176461 commented 1 month ago

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 8a1f0125ae8714ab763efcb28a7f2f436e03e722

Additional Context

No response

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1041176461 commented 1 month ago

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 commented 1 month ago

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

AsTonyshment commented 1 month ago

Got it, I will look into it very soon.

1041176461 commented 1 month ago

ABACUS v3.5.4 can work well

Satinelamp commented 1 month ago

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 commented 1 month ago

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

deepmodeling / abacus-develop