Memory leak in ELPA diagonalization #2960
Description
Describe the bug
When using ABACUS to do structure relaxation calculation, I find that the amount of the memory used will gradually increase with the calculation steps. I use the top command to dynamically view the amount of memory used, for example,
Moment 1:
Moment 2:
I also use Grafana to give a graph of the results of the amount of memory used over time,
To determine whether the memory leak is coming from scf or relaxation, I do another somewhat "extreme" test,
scf_thr 1e-20
scf_nmax 10000
and also use the top command and Grafana
Moment 1:
Moment 2:
It appears that the memory leak is at least in the scf process. And the relaxation process needs more tests.
Expected behavior
No response
To Reproduce
- ABACUS: version 3.2.2
- Build: intel-2019.update5, intelmpi-2019.update5, mkl-2019.update5, gcc-9.2.0; cmake
- Run: mpirun -n 40 abacus
Environment
- gcc-9.2.0
- intel-2019.update5
- intelmpi-2019.update5
- mkl-2019.update5
Additional Context
No response
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