ABACUS HSE is much slower than QE (Useful information about how to use LibRI with ABACUS)

[iduygnay]

Details

The same structure and same accuracy input, this is the time that qe spent: This is ABACUS with exx_separate_loop = 0, if I comment this line, the calculation will be interrupted because of oom:

The ABACUS version is 3.7.0, this is the runscript:

Task list for Issue attackers (only for developers)

• [ ] Reproduce the performance issue on a similar system or environment.
• [ ] Identify the specific section of the code causing the performance issue.
• [ ] Investigate the issue and determine the root cause.
• [ ] Research best practices and potential solutions for the identified performance issue.
• [ ] Implement the chosen solution to address the performance issue.
• [ ] Test the implemented solution to ensure it improves performance without introducing new issues.
• [ ] Optimize the solution if necessary, considering trade-offs between performance and other factors (e.g., code complexity, readability, maintainability).
• [ ] Review and incorporate any relevant feedback from users or developers.
• [ ] Merge the improved solution into the main codebase and notify the issue reporter.

[QuantumMisaka]

@iduygnay Can you try exx_separate_loop=1 @PeizeLin Any comments？

[iduygnay]

exx_separate_loop=1 will be oom, and it is also slower than qe.

[QuantumMisaka]

@iduygnay I notice that you're using ABACUS 3.7.0, can you update to the newest ABACUS with LibRI 0.2.0 ?

[PeizeLin]

@iduygnay LibRI-v0.2.0 has improved efficiency many times compared to LibRI-v0.1.1. And ABACUS-v3.7.4 begins to support LibRI-v0.2.0 officially. So it's strongly recommended to update both of the codes.

[iduygnay]

LibRI-0.2.0 exactly has a higher efficiency than 0.1.1, but is still slower than QE. (the same calculation, QE completed in 7h)

[QuantumMisaka]

@iduygnay What's your dependencies of ABACUS and QE? And What's parallel setting do you use (the parallel number of MPI and OpenMP) in HSE of ABACUS and QE?

Also, What's your ABACUS INPUT ? (I've no idea about QE orz)

[iduygnay]

ABACUS Runscript ABACUS INPUT (I also tried separate_loop=1, but not converge and had almost the same runtime as the case without that line) QE input QE Runscript

[QuantumMisaka]

@iduygnay

• mixing_method and mixing_beta is recommended to use the default (broyden, and sigma is relate to your bandgap of system)
• more OpenMP threads is recommend for HSE in ABACUS, I recommend the range of 16 - 32

@PeizeLin Other suggestions ?

[PeizeLin]

Multi-threading has a significant impact on memory and speed for exx

export OMP_NUM_THREADS=64
mpirun -np 1 abacus

Slightly reduce the accuracy

exx_dm_threshold  1E-3
exx_ccp_rmesh_times  1

Using double in exx instead of complex will significantly improve speed, but I'm not sure whether it will cause symmetry errors for your STRU. You should compare the results after calculation.

exx_real_number  1

[iduygnay]

I've tried export OMP_NUM_THREADS=64 mpirun -np 1 abacus the speed can be increased and the runtime is about 24 hours now. But 6.5 hours for QE. I can also try the other parameters soon.

[iduygnay]

I tried exx_ccp_rmesh_times 1 exx_real_number 1 Now, it takes 20 hours.

[iduygnay]

hse.zip Attached files are the input for qe and abacus.

[linpeize]

hse.zip Attached files are the input for qe and abacus.

symmetry=1 is usefule for such small systems.