Computer Physics Communications ( IF 6.3 ) Pub Date : 2021-06-16 , DOI: 10.1016/j.cpc.2021.108064 V. Zhuravlev , M. Hermanowicz , M.T. Michalewicz
Equation of motion method has proven efficient for electronic structure calculations of very large systems, i.e. containing several million atoms. In this work, we redesign its previously published implementation and hereby release a revised software tool, EQMO, now capable of solving a crystalline TiO2 test sample of nearly a quarter of a billion atoms on NEC SX-Aurora TSUBASA vector computer. The legacy code has been rewritten in modern free-form Fortran, and the main developments include MPI support and optimisations for parallel execution.
New Version Program Summary
Program Title: EQMO
CPC Library link to program files: https://doi.org/10.17632/5m7jp4nb4y.1
Developer's repository link: https://git.icm.edu.pl/herman/eqmo
Licensing provisions: GPLv3
Programming language: Fortran
Journal reference of previous version: Marek T. Michalewicz, Herbert B. Shore, N. Tit, J.W. Halley, Equation of motion method for the electronic structure of disordered transition metal oxides, Comput. Phys. Commun. 71 (1992) 222–234.
Does the new version supersede the previous version?: Yes
Reasons for the new version: Major revision
Summary of revisions: The legacy Fortran code has been rewritten in modern free-form Fortran. The OpenMP support has been replaced with OpenMPI suitable for NEC SX-Aurora TSUBASA architecture. The sequential and MPI versions can be built independently to produce two separate binary files for both x86_64 CPU and NEC vector computer. The program has been developed and tested with GNU Fortran and NEC Fortran compilers.
Nature of problem: Electronic structure calculation of a large system, i.e. containing several million atoms, is a computationally demanding task. The problem is to determine electronic properties of solid state systems in an efficient manner. The program, at its current development stage, is capable of calculating electronic properties (density of electronic states) of rutile TiO2 structure distorted by point defects, and is intended to be further developed towards treating a wide range of crystalline systems.
Solution method: EQMO software tool is an equation of motion implementation designed to determine electronic structure (density of electronic states) of large-scale crystalline systems. The solution method is based on solving the Schrödinger equation with a tight-binding Hamiltonian, and its physical and mathematical foundations remain unchanged with respect to the previous release. For an explicit formalism with elaborate description, the reader is referred to the literature referenced below [1,2,3,4,5,6,7,8,9,10], and in particular – to the journal reference of the previous implementation along with the supplemented dataset [5]. The program is able to perform a benchmark on a TiO2 sample of nearly a quarter of a billion atoms on NEC SX-Aurora TSUBASA vector computer, and its functionality can be further expanded.
References
- [1]
J.W. Halley, Phys. Rev. B 36 (1987) 6640.
- [2]
J.W. Halley, M.T. Michalewicz, N. Tit, Phys. Rev. B 41 (1990) 10165.
- [3]
J.W. Halley, M. Kozlowski, M. Michalewicz, W. Smyrl, N. Tit, Surf. Sci. 256 (1991) 397–408.
- [4]
Nacir Tit, J.W. Halley, M.T. Michalewicz, Surf. Interface Anal. 18 (1992) 87–92.
- [5]
Marek T. Michalewicz, Herbert B. Shore, N. Tit, J.W. Halley, Comput. Phys. Commun. 71 (1992) 222–234.
- [6]
Nacir Tit, J.W. Halley, Marek T. Michalewicz, H. Shore, Appl. Surf. Sci. 65/66 (1993) 246–251.
- [7]
Marek T. Michalewicz, Comput. Phys. Commun. 79 (1994) 13–23.
- [8]
Marek T. Michalewicz, Mark Priebatsch, Parallel Comput. 21 (1995) 853–870.
- [9]
M.T. Michalewicz, Roger Brown, in: Computational Chemistry and Chemical Engineering, World Scientific, ISBN 978-981-4545-80-8, 1996, pp. 301–313.
- [10]
Marek T. Michalewicz, Per Nyberg, Aust. J. Phys. 52 (5) (1999) 919–927.
中文翻译：
EQMO：用于高效电子结构计算的运动方程方法
运动方程方法已被证明对于非常大的系统（即包含数百万个原子）的电子结构计算是有效的。在这项工作中，我们重新设计了之前发布的实现，并在此发布了经过修订的软件工具 EQMO，现在能够在 NEC SX-Aurora TSUBASA 矢量计算机上解决近 1/4 十亿个原子的结晶 TiO 2测试样本。遗留代码已用现代自由格式 Fortran 重写，主要开发包括 MPI 支持和并行执行优化。
新版本程序概要
项目名称： EQMO
CPC 库程序文件链接： https : //doi.org/10.17632/5m7jp4nb4y.1
开发者仓库链接： https : //git.icm.edu.pl/herman/eqmo
许可条款： GPLv3
编程语言： Fortran
先前版本的期刊参考：Marek T. Michalewicz、Herbert B. Shore、N. Tit、JW Halley，无序过渡金属氧化物电子结构的运动方程方法，计算。物理。社区。71 (1992) 222-234。
新版本是否取代以前的版本？：是
新版本的原因：重大修订
修订摘要：旧版 Fortran 代码已用现代自由格式 Fortran 重写。OpenMP 支持已替换为适用于 NEC SX-Aurora TSUBASA 架构的 OpenMPI。顺序和 MPI 版本可以独立构建，为 x86_64 CPU 和 NEC 矢量计算机生成两个单独的二进制文件。该程序是用 GNU Fortran 和 NEC Fortran 编译器开发和测试的。
问题性质：大型系统（即包含数百万个原子）的电子结构计算是一项计算要求高的任务。问题是以有效的方式确定固态系统的电子特性。在目前的开发阶段，该程序能够计算因点缺陷而扭曲的金红石 TiO 2结构的电子特性（电子态密度），并打算进一步开发以处理各种晶体系统。
求解方法： EQMO 软件工具是一种运动方程实现，旨在确定大规模晶体系统的电子结构（电子态密度）。求解方法基于使用紧束缚哈密顿量求解薛定谔方程，其物理和数学基础与之前的版本相比保持不变。对于详细描述的明确形式，读者可以参考以下参考文献 [1,2,3,4,5,6,7,8,9,10]，特别是 - 参考之前的期刊参考与补充数据集[5]一起实施。该程序能够在 TiO 2上执行基准测试 NEC SX-Aurora TSUBASA矢量计算机上近四分之一的十亿个原子样本，其功能可以进一步扩展。
参考
- [1]
JW 哈雷，物理。修订版 B 36 (1987) 6640。
- [2]
JW Halley, MT Michalewicz, N. Tit, Phys. 修订版 B 41 (1990) 10165。
- [3]
JW Halley、M. Kozlowski、M. Michalewicz、W. Smyrl、N. Tit、冲浪。科学。256 (1991) 397-408。
- [4]
Nacir Tit，JW Halley，MT Michalewicz，冲浪。接口 肛门。18 (1992) 87-92。
- [5]
Marek T. Michalewicz、Herbert B. Shore、N. Tit、JW Halley，Comput。物理。社区。71 (1992) 222-234。
- [6]
Nacir Tit、JW Halley、Marek T. Michalewicz、H. Shore、Appl。冲浪。科学。65/66 (1993) 246-251。
- [7]
Marek T. Michalewicz，计算机。物理。社区。79 (1994) 13-23。
- [8]
Marek T. Michalewicz、Mark Priebatsch，并行计算。21 (1995) 853-870。
- [9]
MT Michalewicz, Roger Brown, in: Computational Chemistry and Chemical Engineering, World Scientific, ISBN 978-981-4545-80-8, 1996, pp. 301–313。
- [10]
Marek T. Michalewicz, Per Nyberg, Aust. J.物理。52 (5) (1999) 919-927。
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