Bug: ABACUS crashes with some ecutwfc-ecutrho pair setting when using norm-conserving pseudopotential #5597
Description
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
Task list for Issue attackers (only for developers)
- Verify the issue is not a duplicate.
- Describe the bug.
- Steps to reproduce.
- Expected behavior.
- Error message.
- Environment details.
- Additional context.
- Assign a priority level (low, medium, high, urgent).
- Assign the issue to a team member.
- Label the issue with relevant tags.
- Identify possible related issues.
- Create a unit test or automated test to reproduce the bug (if applicable).
- Fix the bug.
- Test the fix.
- Update documentation (if necessary).
- Close the issue and inform the reporter (if applicable).