Xudong Zhu

icon company University of Science and Technology of China icon location PhD of University of Science and Technology of China

Results 20 comments of Xudong Zhu

Large memory required

I think it's too big for this kind of large system. 1. Reduce mpi process by `mpirun -np 1`, and enlarge the omp at the same time. 4*mpi cost 4...

A Segmentation fault when calculating the vacancy energy of 256 iron atoms

I think there must be something went wrong in `3.7.x` version, recently i also met problems but SIGNAL 9 AND 6. I suggest you to try version `3.6.5` in https://github.com/deepmodeling/abacus-develop/releases/tag/v3.6.5...

A Segmentation fault when calculating the vacancy energy of 256 iron atoms

Is it OK for 1 mpi case?

A Segmentation fault when calculating the vacancy energy of 256 iron atoms

Can you try the latest version 3.7.5 to check whether it's solved or not?

A Segmentation fault when calculating the vacancy energy of 256 iron atoms

with elpa

cell-relax with `fixed_axes c` of 2D material finally carried out the `ab` vectors not in `xy` plane

> It seems that ABACUS lacks an option for fixed lattice angle. That‘s right. Need more fixed options like: alpha, beta, gamma. OR, just provide a specific way to only...

Add the valence electron configurations in the screen output

Any idea?

`KILLED BY SIGNAL: 6 (Aborted)` caused by `Gint_interface::cal_gint_vlocal` in EXX calculation when using ABACUS 3.7.1 and 3.7.2

> Can you reproduce this error using the latest version of ABACUS (commit: [895c282](https://github.com/deepmodeling/abacus-develop/commit/895c282deefa34a459902bbedcc10b1e48a2f2e0))? The most recent commit modified the `cal_gint_vlocal` function, which might have fixed the previous issue. This...

`KILLED BY SIGNAL: 6 (Aborted)` caused by `Gint_interface::cal_gint_vlocal` in EXX calculation when using ABACUS 3.7.1 and 3.7.2

Now the problem is solved. ![image](https://github.com/user-attachments/assets/df5f528d-9bc9-4d86-a666-794b9e4013d5)

Speed is too slow in `3.7.5 with icpx` than `3.6.5 with icpc` for both PBE and EXX calculations

EVEN in nspin=1 case, 3.7.5 also faces a big backstep of speed than 3.6.5 As you can see, 3.7.5 is: ![image](https://github.com/user-attachments/assets/4f3de034-3495-41e9-a7da-2f10c5246fcd) when 3.6.5 gives: ![image](https://github.com/user-attachments/assets/99a1430e-62fe-4394-8e78-fcf32329876d)