Zhuoyuan

> I have check one example I calculated previous, and the ecutwfc is also 100 Ry. > > example natom nbands nelec kpoints bohrium_machine (parallel core) cpu ave scf_time >...

> I use c32_m128_cpu (paratera) to run example v with 32 cores parallel, the first 3 scf steps are: > > ``` > ITER ETOT(eV) EDIFF(eV) DRHO TIME(s) > DA1...

The same 32 atoms task with `kspacing`=0.08 Bohr^-1 can be running on a **c64_m64_cpu** machine in the `Bohrium` without `MemeryError`. What's the different? (CPU task ID: 12062725; DCU task ID:...

Could you please help to check if followed Pb task has OOM problem on `4 * DCU_32g` with the new image: registry.dp.tech/dptech/abacus:3.6.3-less-memory [Pb_32fcc_oom.zip](https://github.com/deepmodeling/abacus-develop/files/15354321/Pb_32fcc_oom.zip)

Ok. It seems that a complete skipping of post function `rot_lower_triangular` related to #641 can lead to this issue. But it still do reorient my input structure unexpectedly when the...

This doesn't seem to be the autotest's problem.

I didn't encounter this bug with cpu-version of DeepMD-Kit=2.1.5 and Lammps=20220623. Maybe something goes wrong with gpu-version of the new DeepMD-Kit?