Ying-Jin Ma, Tan Zhang, Lian-Hua He, Zhong Jin. Progress of refactoring first principle package of Beijing Simulation Tool for Atom TEchnology [J]. Acta Physica Sinica, 2020, 69(4): 043101-1
- Acta Physica Sinica
- Vol. 69, Issue 4, 043101-1 (2020)
Fig. 1. Flowchart of BSTATE package.
Fig. 2. GaAs compound with zinc blende structure.
Fig. 3. Calculated density of states (DOS): (a); (b); (c); (d)
Fig. 4. Time percentages of subroutines in BSTATE using PC (left) and Cluster (right).
Fig. 5. Analysis via TAU performance system framework for BSTATE
Fig. 6. Benchmark of MPI parallel for BSTATE with and without refactoring.
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Table 1.
Comparison of BSTATE compilation system.
重构前后BSTATE编译系统的对比
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Table 2.
Benchmarks between BSTATEs with/without Libxc.
Libxc版本与原始版本性能比较
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Table 3.
Benchmarks between V.FFTW2 and V.FFTW3+ Libxc.
FFTW3+Libxc版本与原始FFTW2版本性能比较
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