A memory leak is suspected because of the continuous memory increase during cell-relax

[ieiue]

Describe the bug

When making a cell-relax calculation of Fe_128H, the memory is keeping increasing. So a memory leak is suspected.

The X axis is time (10s, e.g. the last horizontal value is 4852*10=48520 s ), and the Y axis is memory (GB). This calculation consumes too much memory to finish.

Expected behavior

No response

To Reproduce

Fe128H_10au_TZDP.zip

Environment

ABACUS v.3.6.3

Additional Context

No response

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[dyzheng]

I repeat your case with "device cpu" , and no memory leak is detected:

[dzzz2001]

After investigation, it appears that the memory leak is occurring in the cal_gint_force function. We will work on fixing this bug.

[dzzz2001]

PR #4200 has fixed the memory leak in cal_gint_force, you can retry this calculation.

[WHUweiqingzhou]

@ieiue has this issue solved after PR #4200?

[WHUweiqingzhou]

fixed by #4200