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Workflow modeling method suitable for multi-scale high-throughput material calculation

A high-throughput, workflow technology, applied in the computer field, can solve the problem that it cannot realize the unified integration of multi-scale computing tools, does not support efficient automatic execution of high-throughput materials, and does not support the rapid integration of a series of tools to form concurrent computing processes. and other issues to achieve the effect of improving execution efficiency

Pending Publication Date: 2021-11-30
COMP APPL RES INST CHINA ACAD OF ENG PHYSICS
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AI Technical Summary

Problems solved by technology

[0004] 1. The existing methods only provide technical support for automatic construction and execution of the calculation process composed of common tasks, but there is no good solution for the efficient automatic execution of high-concurrency tasks such as high-throughput screening and calculation of materials;
[0005] 2. Modeling based on material computing task characteristics cannot realize the unified integration of multi-scale computing tools, does not support the rapid integration of a series of tools to form a concurrent computing process, cannot meet the multi-scale and multi-task computing needs of material users, and does not support high High-efficiency and automatic execution of the flux material calculation process. To this end, we propose a workflow modeling method suitable for multi-scale high-throughput material calculation to solve the above problems

Method used

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  • Workflow modeling method suitable for multi-scale high-throughput material calculation

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Embodiment 1

[0041] According to the idea of ​​the present invention, the high-throughput computing component model of the present invention supports the expression of multiple complex structures such as serialization, distribution, and synchronization in the high-throughput computing task segment; Figure 5 (a) is the concurrent execution of a certain high-throughput computing task. In this embodiment, N times of different throughput calculations need to be executed concurrently. N subtasks run the same software with different parameters and have similar input and output file formats; Figure 5(b)-(d) are high-throughput serial process, high-throughput synchronous process and high-throughput distribution process respectively, and the process expressions of different structures are still supported in the high-throughput computing task segment; the high-throughput computing component model Introduce efficient expressions that solve high-concurrency tasks with different structures.

Embodiment 2

[0043] According to the idea of ​​the present invention, the present invention supports high concurrent execution of high-throughput computing tasks of different scales; for this reason, this embodiment uses first-principle density functional theory (DFT) to realize high-throughput screening to predict physical stability and performance The best ideal doping structure; the idea of ​​the business process is: first use one or more doping atoms to replace the substituted target atoms, obtain a large number of unequal doping structures as input for density functional theory simulations, and then perform High-throughput screening to predict ideal dopant structures that are physically stable and perform best;

[0044] In order to verify the support scale of the present invention for high concurrent tasks, this embodiment encapsulates several high-throughput material screening business processes of different scales; Figure 6 The implementation of several high-throughput concurrent t...

Embodiment 3

[0046] According to the idea of ​​the present invention, the present invention supports the integration of material calculation software of different scales in the material calculation simulation process to form a calculation process and realize automatic execution; this embodiment constructs a multi-scale calculation process for the response of multiphase composite materials to external force fields; On the premise of not depending on the experimental test parameters, the analysis of the internal stress of multi-phase composite materials can be realized, especially the analysis of materials with different grain sizes at different temperatures (lower temperatures); for a specific grain size It provides a solution to the difficult problem that the elastic and plastic parameters of the material at a specific temperature are difficult to obtain by experiment;

[0047] In order to verify the integrated support of the present invention for multi-scale material calculation tools, the...

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Abstract

The invention discloses a workflow modeling method suitable for multi-scale high-throughput material calculation, particularly relates to the technical field of computers, and aims to deal with challenges of automatic construction of a microcosmic to macroscopic multi-scale processing process and efficient execution of a large number of high-concurrency calculation tasks in a material design process. The invention provides a workflow flexible configuration and hierarchical modeling method suitable for multi-scale high-throughput material calculation. Packaging of a high-concurrency computing task and flexible expression of a typical process control structure are achieved through a high-throughput computing component model; and a multi-level resource scheduling model oriented to material high-throughput calculation is established, and unified delivery, monitoring and result access of high-throughput scheduling tasks in a high-performance calculation environment are supported. The method is innovative in automatic control of the service flow facing high-throughput calculation, the multi-scale and high-throughput material calculation service workflow can be constructed through a visual means, and execution of the calculation process and transmission of calculation data are automatically achieved.

Description

technical field [0001] The invention relates to the field of computer technology, in particular to a workflow modeling method suitable for multi-scale high-throughput material calculation. Background technique [0002] High-throughput material calculation simulation, as an important part of materials genome engineering, plays an increasingly important role in guiding the design and development of new materials; the high-throughput calculation process under different components, different scales, and different external fields of a single-user material system The automatic and efficient execution has become an inevitable trend in the development of material genetic engineering and new material research and development; [0003] The HSWAP proposed in the literature [1] proposes a solution for the automatic execution of the numerical simulation calculation process; Simulation and analysis applications provide solutions for software tools and data integration, business process f...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06Q10/10G06Q10/06
CPCG06Q10/103G06Q10/0633G06Q10/06315G06Q10/06312
Inventor 段博文赵士操苟成秋肖永浩李于锋邓谷雨欧阳昊刘建波
Owner COMP APPL RES INST CHINA ACAD OF ENG PHYSICS
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