forked from abacusmodeling/abacus-develop
-
Notifications
You must be signed in to change notification settings - Fork 153
Closed
Labels
Compile & CICD & Docs & DependenciesIssues related to compiling ABACUSIssues related to compiling ABACUS
Description
Describe the Code Quality Issue
In examples/36_gpu/si16_lcao/INPUT :
INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
calculation scf
device gpu
gamma_only 1 # GPU acceleration currently only support gamma_only set to 1. ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1.
ks_solver cusolver # if not set, the default ks_solver is cusolver,
# you can also choose genelpa or scalapack_gvx.
#nbands 8
symmetry 1
#Parameters (2.Iteration)
ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
scf_thr 1e-6
scf_nmax 100
cal_force 1
cal_stress 1
#Parameters (3.Basis)
basis_type lcao
#Parameters (4.Smearing)
smearing_method gauss
smearing_sigma 0.002
#Parameters (5.Mixing)
mixing_type broyden
mixing_beta 0.3
### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
### So it is strongly recommended to test whether your result (such as converged SCF energies) is
### converged with respect to the energy cutoff.
But LCAO-GPU support multi k-points calculation, and also ks_solver should be one of cusolver, cusovlermp and elpa
Additional Context
No response
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.
Reactions are currently unavailable
Metadata
Metadata
Assignees
Labels
Compile & CICD & Docs & DependenciesIssues related to compiling ABACUSIssues related to compiling ABACUS