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Effect of Regularization in Fast Multipole Method for Molecular Simulation
https://ipsj.ixsq.nii.ac.jp/records/234035
https://ipsj.ixsq.nii.ac.jp/records/2340352090f324-a914-4fc3-897e-0496d1a61d75
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
IPSJ-HPC24194006.pdf (1.8 MB)
2026年5月1日からダウンロード可能です。
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Copyright (c) 2024 by the Information Processing Society of Japan
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| 非会員：¥660, IPSJ:学会員：¥330, HPC:会員：¥0, DLIB:会員：¥0 | ||
| Item type | SIG Technical Reports(1) | |||||||||
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| 公開日 | 2024-05-01 | |||||||||
| タイトル | ||||||||||
| タイトル | Effect of Regularization in Fast Multipole Method for Molecular Simulation | |||||||||
| タイトル | ||||||||||
| 言語 | en | |||||||||
| タイトル | Effect of Regularization in Fast Multipole Method for Molecular Simulation | |||||||||
| 言語 | ||||||||||
| 言語 | eng | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | 最適化 | |||||||||
| 資源タイプ | ||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_18gh | |||||||||
| 資源タイプ | technical report | |||||||||
| 著者所属 | ||||||||||
| Tokyo Institute of Technology | ||||||||||
| 著者所属 | ||||||||||
| Tokyo Institute of Technology | ||||||||||
| 著者所属(英) | ||||||||||
| en | ||||||||||
| Tokyo Institute of Technology | ||||||||||
| 著者所属(英) | ||||||||||
| en | ||||||||||
| Tokyo Institute of Technology | ||||||||||
| 著者名 |
Jiamian, Huang
× Jiamian, Huang
× Rio, Yokota
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| 著者名(英) |
Jiamian, Huang
× Jiamian, Huang
× Rio, Yokota
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| 論文抄録 | ||||||||||
| 内容記述タイプ | Other | |||||||||
| 内容記述 | The fast multipole method can be considered as a scalable alternative to particle mesh Ewald for computing the long-range forces in classical molecular dynamics simulations. However, the jump between the near-field and far-field is known to cause artificial heating of the system. We propose a regularization kernel for the fast multipole method, which smooths the boundary between the near-field and far-field to solve this problem. Moreover, we performed an experimental simulation of 8000 water molecules to verify the effect of the proposed regularization method. The result shows the regularization can decrease this artifact effectively without increase the expansion coefficient P. | |||||||||
| 論文抄録(英) | ||||||||||
| 内容記述タイプ | Other | |||||||||
| 内容記述 | The fast multipole method can be considered as a scalable alternative to particle mesh Ewald for computing the long-range forces in classical molecular dynamics simulations. However, the jump between the near-field and far-field is known to cause artificial heating of the system. We propose a regularization kernel for the fast multipole method, which smooths the boundary between the near-field and far-field to solve this problem. Moreover, we performed an experimental simulation of 8000 water molecules to verify the effect of the proposed regularization method. The result shows the regularization can decrease this artifact effectively without increase the expansion coefficient P. | |||||||||
| 書誌レコードID | ||||||||||
| 収録物識別子タイプ | NCID | |||||||||
| 収録物識別子 | AN10463942 | |||||||||
| 書誌情報 |
研究報告ハイパフォーマンスコンピューティング（HPC） 巻 2024-HPC-194, 号 6, p. 1-7, 発行日 2024-05-01 |
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| ISSN | ||||||||||
| 収録物識別子タイプ | ISSN | |||||||||
| 収録物識別子 | 2188-8841 | |||||||||
| Notice | ||||||||||
| SIG Technical Reports are nonrefereed and hence may later appear in any journals, conferences, symposia, etc. | ||||||||||
| 出版者 | ||||||||||
| 言語 | ja | |||||||||
| 出版者 | 情報処理学会 | |||||||||
