Skip to content

Vague error message when bad ks_solver is set for gpu-lcao #6028

@QuantumMisaka

Description

@QuantumMisaka

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.

Metadata

Metadata

Assignees

Labels

GPU & DCU & HPCGPU and DCU and HPC related any issuesInput&OutputSuitable for coders without knowing too many DFT details

Type

No type

Projects

No projects

Milestone

No milestone

Relationships

None yet

Development

No branches or pull requests

Issue actions