deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
http://abacus.ustc.edu.cn
GNU Lesser General Public License v3.0
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Why the charge file .cube still output when i set `out_chg=0`? #4455

Open xdzhu opened 2 months ago

xdzhu commented 2 months ago

Describe the bug

Why the charge file .cube still output when i set out_chg=0? This bug let the relax iteration speed goes slow because it writes charge file after every ION step. BTW, the out_stru=1 also failed, NO STRU output in every step, WHY? These params can work well in v3.6.0

INPUT is like: image

I have checked the INPUT has been read: image image

However, OUT.ABACUS is like: image

Expected behavior

No response

To Reproduce

issue-output-flag.zip

VERSION AS BELOW:

                          ABACUS v3.6.5
           Atomic-orbital Based Ab-initio Computation at UStc                    

                 Website: http://abacus.ustc.edu.cn/                             
           Documentation: https://abacus.deepmodeling.com/                       
              Repository: https://github.com/abacusmodeling/abacus-develop       
                          https://github.com/deepmodeling/abacus-develop         
                  Commit: 854d49c (Mon Jun 10 20:58:55 2024 +0800)

Environment

No response

Additional Context

No response

Task list for Issue attackers (only for developers)

kirk0830 commented 2 months ago

seems these two cube files are for charge extrapolation rather than those dumped from out_chg switch. But I remember in the past @YuLiu98 had done something similar to solve this kind problems? @YuLiu98 could you have a look if there is any lines of codes left unchanged?

YuLiu98 commented 2 months ago

seems these two cube files are for charge extrapolation rather than those dumped from out_chg switch. But I remember in the past @YuLiu98 had done something similar to solve this kind problems? @YuLiu98 could you have a look if there is any lines of codes left unchanged?

Indeed, these cube files are utilized for charge extrapolation in molecular dynamics or during relax/cell-relax processes. They are temporary and will be automatically deleted upon the successful completion of the tasks.

WHUweiqingzhou commented 2 months ago

@pxlxingliang please double-check it.