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Tsinghua Science and Technology 2018, 23(4): 501-510 https://doi.org/10.26599/TST.2018.9010107
Open Access | Issue | Published: 16 August 2018

Crystal-KMC: Parallel Software for Lattice Dynamics Monte Carlo Simulation of Metal Materials

Show Author's Information Jianjiang Li,  Peng Wei,  Shaofeng Yang,  Jie Wu,  Peng Liu( ),  Xinfu He
Department of Computer Science and Technology, University of Science and Technology Beijing 100083, China.
Department of Computer and Information Sciences, Temple University, Philadelphia, PA 19122, USA.
School of Computer Science and Technology, Hangzhou Dianzi University, Hangzhou 310018, China.
China Institute of Atomic Energy, Beijing 102413, China.
Keywords:
Kinetic Monte Carlo (KMC), communication optimization, parallel computation, Message Passing Interface (MPI)
Cite this article:
Li J, Wei P, Yang S, et al. Crystal-KMC: Parallel Software for Lattice Dynamics Monte Carlo Simulation of Metal Materials. Tsinghua Science and Technology, 2018, 23(4): 501-510. https://doi.org/10.26599/TST.2018.9010107
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Abstract Full text About this article

Kinetic Monte Carlo (KMC) is a widely used method for studying the evolution of materials at themicrocosmic level. At present, while there are many simulation software programs based on this algorithm, most focus on the verification of a certain phenomenon and have no analog-scale requirement, so many are serial in nature. The dynamic Monte Carlo algorithm is implemented using a parallel framework called SPPARKS, but it does not support the Embedded Atom Method (EAM) potential, which is commonly used in the dynamic simulation of metal materials. Metal material — the preferred material for most containers and components — plays an important role in many fields, including construction engineering and transportation. In this paper, we propose and describe the development of a parallel software program called Crystal-KMC, which is specifically used to simulate the lattice dynamics of metallic materials. This software uses MPI to achieve a parallel multiprocessing mode, which avoid the limitations of serial software in the analog scale. Finally, we describe the use of the parallel-KMC simulation software Crystal-KMC in simulating the diffusion of vacancies in iron, and analyze the experimental results. In addition, we tested the performance of Crystal-KMC in “meta -Era” supercomputing clusters, and the results show the Crystal-KMC parallel software to have good parallel speedup and scalability.


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About this article

Crystal-KMC: Parallel Software for Lattice Dynamics Monte Carlo Simulation of Metal Materials

Show Author's information Jianjiang Li, Peng Wei, Shaofeng Yang, Jie Wu, Peng Liu( ), Xinfu He
Department of Computer Science and Technology, University of Science and Technology Beijing 100083, China.
Department of Computer and Information Sciences, Temple University, Philadelphia, PA 19122, USA.
School of Computer Science and Technology, Hangzhou Dianzi University, Hangzhou 310018, China.
China Institute of Atomic Energy, Beijing 102413, China.

Abstract

Kinetic Monte Carlo (KMC) is a widely used method for studying the evolution of materials at themicrocosmic level. At present, while there are many simulation software programs based on this algorithm, most focus on the verification of a certain phenomenon and have no analog-scale requirement, so many are serial in nature. The dynamic Monte Carlo algorithm is implemented using a parallel framework called SPPARKS, but it does not support the Embedded Atom Method (EAM) potential, which is commonly used in the dynamic simulation of metal materials. Metal material — the preferred material for most containers and components — plays an important role in many fields, including construction engineering and transportation. In this paper, we propose and describe the development of a parallel software program called Crystal-KMC, which is specifically used to simulate the lattice dynamics of metallic materials. This software uses MPI to achieve a parallel multiprocessing mode, which avoid the limitations of serial software in the analog scale. Finally, we describe the use of the parallel-KMC simulation software Crystal-KMC in simulating the diffusion of vacancies in iron, and analyze the experimental results. In addition, we tested the performance of Crystal-KMC in “meta -Era” supercomputing clusters, and the results show the Crystal-KMC parallel software to have good parallel speedup and scalability.

Keywords: Kinetic Monte Carlo (KMC), communication optimization, parallel computation, Message Passing Interface (MPI)

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Publication history

Received: 11 June 2018
Revised: 13 June 2018
Accepted: 26 June 2018
Published: 16 August 2018
Issue date: August 2018

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© The authors 2018

Acknowledgements

This work was supported by the National Key R & D Program of China (Nos. 2017YFB0202003 and 2017YFB0202104).

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