abacus-develop
abacus-develop copied to clipboard
deepmodeling
Inconsistent SCF energy with different kpar settings and number of MPI processes/OpenMP threads
Describe the bug
During the process of testing kpar to accelerate calculation, I found that different kpar can result in different SCF energy.
| kpar | MPI processes | OMP threads | final etot |
|---|---|---|---|
| 1 | 8 | 1 | -21597.451588 |
| 2 | 8 | 1 | -21597.451588 |
| 3 | 8 | 1 | -21054.469357 |
| 4 | 8 | 1 | -21597.451588 |
| 5 | 8 | 1 | -21255.118896 |
| 6 | 8 | 1 | -21211.16164 |
| 4 | 4 | 2 | -21597.451588 |
| 4 | 6 | 1 | -20933.863586 |
The original input and output files are attached below.
Expected behavior
No response
To Reproduce
No response
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).
