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GPU & DCU & HPCGPU and DCU and HPC related any issuesGPU and DCU and HPC related any issuesInput&OutputSuitable for coders without knowing too many DFT detailsSuitable for coders without knowing too many DFT details
Description
Describe the Code Quality Issue
When using ABACUS GPU-LCAO in
ks_solver cusolvermp
device gpu
While cusolvermp support is not added into this ABACUS, the error message will be
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NOTICE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
This method is not supported for lcao basis in ABACUS!
CHECK IN FILE : OUT.autotest/warning.log
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NOTICE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
But this method is supported in GPU-LCAO, it is only not be installed, indicated that something is wrong inside the code and needed to be checked
Additional Context
total msg:
ABACUS v3.9.0.2
Atomic-orbital Based Ab-initio Computation at UStc
Website: http://abacus.ustc.edu.cn/
Documentation: https://abacus.deepmodeling.com/
Repository: https://github.com/abacusmodeling/abacus-develop
https://github.com/deepmodeling/abacus-develop
Commit: c18551c6f (Tue Mar 18 15:26:10 2025 +0800)
Thu Mar 20 16:32:45 2025
MAKE THE DIR : OUT.autotest/
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Warning: The lattice vector is left-handed; a right-handed vector is prefered.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
RUNNING WITH DEVICE : GPU / NVIDIA GeForce RTX 2070 SUPER
UNIFORM GRID DIM : 192 * 192 * 192
UNIFORM GRID DIM(BIG) : 48 * 48 * 48
DONE(0.995249 SEC) : SETUP UNITCELL
DONE(1.07187 SEC) : SYMMETRY
DONE(1.14172 SEC) : INIT K-POINTS
---------------------------------------------------------
Self-consistent calculations for electrons
---------------------------------------------------------
SPIN KPOINTS PROCESSORS THREADS NBASE
1 Gamma 1 16 1664
---------------------------------------------------------
Use Systematically Improvable Atomic bases
---------------------------------------------------------
ELEMENT ORBITALS NBASE NATOM XC
Si 2s2p1d-8au 13 128
---------------------------------------------------------
Initial plane wave basis and FFT box
---------------------------------------------------------
DONE(1.21816 SEC) : INIT PLANEWAVE
DONE(2.55632 SEC) : LOCAL POTENTIAL
-------------------------------------------
SELF-CONSISTENT :
-------------------------------------------
gemm_algo_selector::Fastest time: 0.02448 ms
START CHARGE : atomic
DONE(6.62431 SEC) : INIT SCF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NOTICE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
This method is not supported for lcao basis in ABACUS!
CHECK IN FILE : OUT.autotest/warning.log
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NOTICE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TIME STATISTICS
Task list for Issue attackers (only for developers)
- Identify the specific code file or section with the code quality issue.
- Investigate the issue and determine the root cause.
- Research best practices and potential solutions for the identified issue.
- Refactor the code to improve code quality, following the suggested solution.
- Ensure the refactored code adheres to the project's coding standards.
- Test the refactored code to ensure it functions as expected.
- Update any relevant documentation, if necessary.
- Submit a pull request with the refactored code and a description of the changes made.
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GPU & DCU & HPCGPU and DCU and HPC related any issuesGPU and DCU and HPC related any issuesInput&OutputSuitable for coders without knowing too many DFT detailsSuitable for coders without knowing too many DFT details