Peng Xingliang

DCU results are not consistent with CPU results (Device)

11

### Describe the bug Below two examples have the large energy difference between results by DCU and CPU. ``` converge energy device cpu/075_NCe True -1561.087565 cpu cpu/084_PLa True -1061.115456 cpu...

### Describe the bug I run below job with dcu abacus with precision=single. ``` WARNING: Total thread number on this node mismatches with hardware availability. This may cause poor performance....

Out of memory bug in DCU calculation (Stress Memory)

5

### Describe the bug I use Sugon DCU to calculate the SCF of 216 Si, and when calcualte the stress, ABACUS stopped, and throw below error: [009_216Si.zip](https://github.com/deepmodeling/abacus-develop/files/14598464/009_216Si.zip) ``` Unexpected Device...

abnormal stopped of DCU jobs (Device & Memory)

3

### Describe the bug Some jobs on DCU are stopped abnormal. 1. Stopped before SCF [beforescf.zip](https://github.com/deepmodeling/abacus-develop/files/15038591/beforescf.zip) The last line of screen output is: ``` START CHARGE : atomic DONE(12.4994 SEC)...

DCU calculation error (Device)

4

### Describe the bug The dcu daily test at 0427, one example (005) has the below error before SCF: ``` Invalid address access: 0x4ab0ba402000, Error code: 1. >>>>>>>> KERNEL VMFault...

DCU cg test error (Device)

1

### Describe the bug At 2024-4-23 daily dcu test, the 003_12Pt111 suffered below error: Test address: https://app.bohrium.dp.tech/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fsched-abacustest-dcu-cg-4e8282 ``` ITER ETOT(eV) EDIFF(eV) DRHO TIME(s) CG1 nan nan -nan 2.457e+02 notconv =...

DCU ABACUS compiled with dtk23 will lead to the slower initialization of ABACUS

1

### Details On sugon platform, I can compile the dcu abacus with dtk22 and dtk23. The dtk23 compiled abacus has a higher performance to run the SCF, but will slower...

DCU error: psi::memory::cast_memory<double, double>(std::complex<double>*, std::complex<double> const*, int)

4

### Describe the bug The daily test of DCU at 20240506, 003_12Pt111 has the below error: ``` Invalid address access: 0x4b39aa606000, Error code: 1. >>>>>>>> KERNEL VMFault !!!! >>> PID:...

SCF is hard to converge for La series elements

1

### Details The SCF of some La elements are hard to converge. Such as Ce, [Ce-input.zip](https://github.com/deepmodeling/abacus-develop/files/15160848/Ce-input.zip) [Ce-out.zip](https://github.com/deepmodeling/abacus-develop/files/15160850/Ce-out.zip) Gd: [Gd.zip](https://github.com/deepmodeling/abacus-develop/files/15160871/Gd.zip) [Gd-input.zip](https://github.com/deepmodeling/abacus-develop/files/15160873/Gd-input.zip) ### Task list for Issue attackers (only for developers) -...

Need a formatted file to store some key values of ABACUS,

2

### Background Currently, most of the key parameters of ABACUS are output in a readable log file or printed on the screen, which is convenient for users to directly obtain...