Open 1041176461 opened 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.
I also test the restart function, different scf ETOT is obtained
Got it, I will look into it very soon.
ABACUS v3.5.4 can work well
meet the same problem using another test case.
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.
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
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
Task list for Issue attackers (only for developers)