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Acta Physica Sinica, Volume. 69, Issue 4, 043101-1(2020)

Progress of refactoring first principle package of Beijing Simulation Tool for Atom TEchnology

Ying-Jin Ma1,2, Tan Zhang3,4, Lian-Hua He1,2、*, and Zhong Jin1,2
Author Affiliations
  • 1Computer Network Information Center, Chinese Academy of Science, Beijing 100190, China
  • 2Center of Scientific Computing Applications & Research, Chinese Academy of Science, Beijing 100190, China
  • 3Beijing National Research Center for Condensed Matter Physics, Institute of Physics, Chinese Academy of Science, Beijing 100190, China
  • 4School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China
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    AbstractGet PDF(in Chinese)
    Figures&Tables (9)
    Equations (5)
    References (29)
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    Figures & Tables(9)
    Flowchart of BSTATE package.

    Fig. 1. Flowchart of BSTATE package.

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    GaAs compound with zinc blende structure.

    Fig. 2. GaAs compound with zinc blende structure.

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    Calculated density of states (DOS): (a); (b); (c); (d)

    Fig. 3. Calculated density of states (DOS): (a); (b); (c); (d)

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    Time percentages of subroutines in BSTATE using PC (left) and Cluster (right).

    Fig. 4. Time percentages of subroutines in BSTATE using PC (left) and Cluster (right).

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    Analysis via TAU performance system framework for BSTATE

    Fig. 5. Analysis via TAU performance system framework for BSTATE

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    Benchmark of MPI parallel for BSTATE with and without refactoring.

    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 1.

      Comparison of BSTATE compilation system.

      重构前后BSTATE编译系统的对比

      项目重构前重构后
      编译系统GNUMakeCMake
      图形GUI不支持支持
      跨平台手工修改Makefile文件提供支持原生支持
      数学库手工配置自动配置
      外置函数库手工配置支持自动配置
      异构支持否是
      高级编译选项手工配置支持GUI配置
      多线程编译不支持支持
      用户门槛高低

    • 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 2.

      Benchmarks between BSTATEs with/without Libxc.

      Libxc版本与原始版本性能比较

      项目单核/s多核/s
      * 测试机器为AMD A10 PRO-7800 B R7 (4核); GaAs体系
      BSTATE42.422.6
      BSTATE+Libxc43.623.4
      性能比0.970.97

    • 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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      Table 3.

      Benchmarks between V.FFTW2 and V.FFTW3+ Libxc.

      FFTW3+Libxc版本与原始FFTW2版本性能比较

      项目CPU平台/sMIC平台/s
      * CPU平台为Intel至强E7-4830v3 (56核); 石墨烯体系 * MIC平台为Intel Phi-7210 (64核); 石墨烯体系
      FFTW211811717
      FFTW3+Libxc11791593
      性能比1.001.08
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    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

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    Paper Information

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    Received: Oct. 29, 2019

    Accepted: --

    Published Online: Nov. 17, 2020

    The Author Email:

    DOI:10.7498/aps.69.20191658

    Topics

    Nuclear physics
    Particles and fields
    Particle and nuclear astrophysics and cosmology