第一性原理计算软件包在GPU集群上的加速
TP338.6; 第一性原理计算软件在密度泛函理论的发展中起着重要作用。相比平面波方法，局域轨道法更适合处理大规模多体问题。随着问题规模的不断增大和计算机计算能力的提升，软件的并行加速成为一个重要课题，MPI（message passing interface）结合GPU（graphic processing unit）实现的异构并行是一个新的解决方案。基于局域轨道法的第一性原理计算软件MESIA（massive electronic simulation based on systematically improvable atomic bases）经过MPI+OpenMP+CUDA三级并行...
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| Published in | 计算机科学与探索 no. 8; pp. 897 - 905 |
|---|---|
| Main Authors | , , , |
| Format | Journal Article |
| Language | Chinese |
| Published |
中国科学院大学，北京 100049%中国科学院 计算机网络信息中心 超级计算中心,北京,100190%中国科学技术大学 量子信息重点实验室,合肥,230026
2014
中国科学院 计算机网络信息中心 超级计算中心，北京 100190 |
| Subjects | |
| Online Access | Get full text |
| ISSN | 1673-9418 |
| DOI | 10.3778/j.issn.1673-9418.1312035 |
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| Abstract | TP338.6; 第一性原理计算软件在密度泛函理论的发展中起着重要作用。相比平面波方法，局域轨道法更适合处理大规模多体问题。随着问题规模的不断增大和计算机计算能力的提升，软件的并行加速成为一个重要课题，MPI（message passing interface）结合GPU（graphic processing unit）实现的异构并行是一个新的解决方案。基于局域轨道法的第一性原理计算软件MESIA（massive electronic simulation based on systematically improvable atomic bases）经过MPI+OpenMP+CUDA三级并行，单GPU取得了约15倍的加速比，同时表现出了良好的可扩展性。测试结果同时验证了使用GPU计算可以保证计算精度。 |
|---|---|
| AbstractList | TP338.6; 第一性原理计算软件在密度泛函理论的发展中起着重要作用。相比平面波方法，局域轨道法更适合处理大规模多体问题。随着问题规模的不断增大和计算机计算能力的提升，软件的并行加速成为一个重要课题，MPI（message passing interface）结合GPU（graphic processing unit）实现的异构并行是一个新的解决方案。基于局域轨道法的第一性原理计算软件MESIA（massive electronic simulation based on systematically improvable atomic bases）经过MPI+OpenMP+CUDA三级并行，单GPU取得了约15倍的加速比，同时表现出了良好的可扩展性。测试结果同时验证了使用GPU计算可以保证计算精度。 |
| Abstract_FL | First principle calculation package plays an important role in the development of density functional theory. Local orbital method is more suitable than plane wave method when calculating big system. Parallelism of the pack-age becomes more and more important as the increasing of system scale and the development of HPC (high perfor-mance computing). The combination of MPI (message passing interface) and CUDA (compute unified device archi-tecture) is a new way to accelerate the package. Accelerating the MESIA (massive electronic simulation based on systematically improvable atomic bases) package based on LCAO (linear combination of atomic orbitals) method with MPI+OpenMP+CUDA provides 15-fold speedup per GPU and good scalability. The test results also prove that computing with GPU can keep the accuracy of results. |
| Author | 赵慰 赵永华 何力新 刘晓辉 |
| AuthorAffiliation | 中国科学院 计算机网络信息中心 超级计算中心，北京 100190; 中国科学院大学，北京 100049%中国科学院 计算机网络信息中心 超级计算中心,北京,100190%中国科学技术大学 量子信息重点实验室,合肥,230026 |
| AuthorAffiliation_xml | – name: 中国科学院 计算机网络信息中心 超级计算中心，北京 100190; 中国科学院大学，北京 100049%中国科学院 计算机网络信息中心 超级计算中心,北京,100190%中国科学技术大学 量子信息重点实验室,合肥,230026 |
| Author_FL | ZHAO Wei ZHAO Yonghua HE Lixin LIU Xiaohui |
| Author_FL_xml | – sequence: 1 fullname: ZHAO Wei – sequence: 2 fullname: ZHAO Yonghua – sequence: 3 fullname: LIU Xiaohui – sequence: 4 fullname: HE Lixin |
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| ClassificationCodes | TP338.6 |
| ContentType | Journal Article |
| Copyright | Copyright © Wanfang Data Co. Ltd. All Rights Reserved. |
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| DOI | 10.3778/j.issn.1673-9418.1312035 |
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| DocumentTitle_FL | Accelerating First Principle Calculation Package on GPU Cluster |
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| Keywords | 统一计算架构(CUDA) 第一性原理 local orbitals grid integrals compute unified device architecture (CUDA) first principle 格点积分 局域轨道法 |
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| PublicationTitle | 计算机科学与探索 |
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| PublicationYear | 2014 |
| Publisher | 中国科学院大学，北京 100049%中国科学院 计算机网络信息中心 超级计算中心,北京,100190%中国科学技术大学 量子信息重点实验室,合肥,230026 中国科学院 计算机网络信息中心 超级计算中心，北京 100190 |
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| Snippet | TP338.6; 第一性原理计算软件在密度泛函理论的发展中起着重要作用。相比平面波方法，局域轨道法更适合处理大规模多体问题。随着问题规模的不断增大和计算机计算能力的提升，... |
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| Title | 第一性原理计算软件包在GPU集群上的加速 |
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