Bug: ABACUS crashes with some ecutwfc-ecutrho pair setting when using norm-conserving pseudopotential

[kirk0830]

Describe the bug

with ks_solver dav

                              ABACUS v3.8.3

               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: 7a870790a (Mon Nov 18 16:38:04 2024 +0800)

 Mon Nov 25 13:39:31 2024
 MAKE THE DIR         : OUT.ABACUS/
 RUNNING WITH DEVICE  : CPU / 13th Gen Intel(R) Core(TM) i7-13700KF
 UNIFORM GRID DIM        : 375 * 375 * 375
 UNIFORM GRID DIM(BIG)   : 600 * 600 * 600
 UNIFORM GRID DIM(DENSE) : 600 * 600 * 600
 DONE(7.95044    SEC) : SETUP UNITCELL
 DONE(7.99719    SEC) : INIT K-POINTS
 ---------------------------------------------------------
 Self-consistent calculations for electrons
 ---------------------------------------------------------
 SPIN    KPOINTS         PROCESSORS  THREADS
 1       1               8           24
 ---------------------------------------------------------
 Use plane wave basis
 ---------------------------------------------------------
 ELEMENT NATOM       XC
 N       2
 ---------------------------------------------------------
 Initial plane wave basis and FFT box
 ---------------------------------------------------------
 DONE(8.19093    SEC) : INIT PLANEWAVE
 DONE(10.603     SEC) : LOCAL POTENTIAL
 DONE(11.3933    SEC) : NON-LOCAL POTENTIAL
 MEMORY FOR PSI (MB)  : 96.9676
 DONE(11.3943    SEC) : INIT BASIS
 -------------------------------------------
 SELF-CONSISTENT :
 -------------------------------------------
 START CHARGE      : atomic
[legion:3551826] Read -1, expected 40916400, errno = 3
[legion:3551824] Read -1, expected 40916400, errno = 3
[legion:3551830] Read -1, expected 40916400, errno = 3
[legion:3551829] Read -1, expected 40916400, errno = 3
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
[legion:3551825] Read -1, expected 40916400, errno = 3
[legion:3551827] Read -1, expected 40916400, errno = 3
[legion:3551832] Read -1, expected 40916400, errno = 3
--------------------------------------------------------------------------
mpirun noticed that process rank 4 with PID 0 on node legion exited on signal 9 (Killed).
--------------------------------------------------------------------------

with ks_solver cg

                              ABACUS v3.8.3

               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: 7a870790a (Mon Nov 18 16:38:04 2024 +0800)

 Mon Nov 25 13:40:25 2024
 MAKE THE DIR         : OUT.ABACUS/
 RUNNING WITH DEVICE  : CPU / 13th Gen Intel(R) Core(TM) i7-13700KF
 UNIFORM GRID DIM        : 375 * 375 * 375
 UNIFORM GRID DIM(BIG)   : 600 * 600 * 600
 UNIFORM GRID DIM(DENSE) : 600 * 600 * 600
 DONE(8.40484    SEC) : SETUP UNITCELL
 DONE(8.51467    SEC) : INIT K-POINTS
 ---------------------------------------------------------
 Self-consistent calculations for electrons
 ---------------------------------------------------------
 SPIN    KPOINTS         PROCESSORS  THREADS
 1       1               8           24
 ---------------------------------------------------------
 Use plane wave basis
 ---------------------------------------------------------
 ELEMENT NATOM       XC
 N       2
 ---------------------------------------------------------
 Initial plane wave basis and FFT box
 ---------------------------------------------------------
 DONE(8.7144     SEC) : INIT PLANEWAVE
 DONE(9.99449    SEC) : LOCAL POTENTIAL
 DONE(10.0392    SEC) : NON-LOCAL POTENTIAL
 MEMORY FOR PSI (MB)  : 96.9676
 DONE(10.0486    SEC) : INIT BASIS
 -------------------------------------------
 SELF-CONSISTENT :
 -------------------------------------------
 START CHARGE      : atomic
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 3 with PID 0 on node legion exited on signal 9 (Killed).
--------------------------------------------------------------------------

Expected behavior

No response

To Reproduce

de857c41-532d-4619-bc53-9a0b0ebec1ea.zip

Environment

No response

Additional Context

No response

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[kirk0830]

@mohanchen @YuLiu98
I roll-back to 3.7.3 and my case can run smoothly. Please check if there is any PR voilates the ultrasoft related functionalities. It is better to add more tests on both the ecutwfc/ecutrho setting and ultrasoft pseudopotential.