2008 22nd International Symposium on High Performance Computing Systems and Applications最新文献_第2页

Computational Astrophysics 计算天体物理学

2008 22nd International Symposium on High Performance Computing Systems and Applications Pub Date : 2008-06-09 DOI: 10.1109/HPCS.2008.38

H. Couchman

引用次数: 0

Stateless Clustering Using OSCAR and PERCEUS 使用OSCAR和PERCEUS的无状态集群

2008 22nd International Symposium on High Performance Computing Systems and Applications Pub Date : 2008-06-09 DOI: 10.1109/HPCS.2008.12

Abhishek Kulkarni, A. Lumsdaine

引用次数: 4

Utility Computing and Market-Based Scheduling: Shortcomings for Grid Resources Sharing and the Next Steps 效用计算和基于市场的调度:网格资源共享的不足和下一步

2008 22nd International Symposium on High Performance Computing Systems and Applications Pub Date : 2008-06-09 DOI: 10.1109/HPCS.2008.29

Nicolas Dubé, M. Parizeau

引用次数: 11

Computational Investigation of Protein Chemistry: “S-Nitrosohemoglobin” 蛋白质化学的计算研究:“s -亚硝基血红蛋白”

2008 22nd International Symposium on High Performance Computing Systems and Applications Pub Date : 2008-06-09 DOI: 10.1109/HPCS.2008.39

D. Koch, A. English, Gilles H. Peslherbe

{"title":"Computational Investigation of Protein Chemistry: “S-Nitrosohemoglobin”","authors":"D. Koch, A. English, Gilles H. Peslherbe","doi":"10.1109/HPCS.2008.39","DOIUrl":"https://doi.org/10.1109/HPCS.2008.39","url":null,"abstract":"Reliable computational studies of large biological systems have only recently become possible due to the availability of high-performance computing resources. In this contribution, we present large-scale quantum mechanics / molecular mechanics (QM/MM) studies of hemoglobin (Hb) and its derivatives. In recent years, Hb has been reported to play an important role in blood-flow regulation via its reactions with the vasodilator, nitric oxide (NO). \"S-nitrosohemoglobin\" (SNO-Hb) has then emerged as a key player. However, NO-derivatization of the conserved cysteine residue (Cysbeta93) of Hb has been proposed to yield either an S-nitrosothiol (RSNO), an S-hydroxyamino radical (RSN*OH) or a thionitroxide radical (RSNHO*). The relative stabilities of the different proposed chemical forms of \"SNO-Hb\" are being examined using large-scale QM/MM simulations, and the critical role of the protein environment in the relative stabilities of the \"SNO-Hb\" forms is demonstrated. Furthermore, it has been proposed that NO is first attached to the heme iron of the beta subunit of hemoglobin, and it is then displaced from the iron by the presence of molecular oxygen and transported to the Cysbeta93 residue. We also investigate the possible transport channels of NO from the heme to this cysteine residue.","PeriodicalId":290167,"journal":{"name":"2008 22nd International Symposium on High Performance Computing Systems and Applications","volume":"6 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2008-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124683183","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Parallel Implementation of a Subsystem-by-Subsystem Solver 逐子系统求解器的并行实现

2008 22nd International Symposium on High Performance Computing Systems and Applications Pub Date : 2008-06-09 DOI: 10.1109/HPCS.2008.8

Yun Guan, J. Verschelde

引用次数: 6

ATLAS Computing: Dealing with Petabytes of Data per Year ATLAS计算:每年处理数pb的数据

2008 22nd International Symposium on High Performance Computing Systems and Applications Pub Date : 2008-06-09 DOI: 10.1109/HPCS.2008.36

M. Vetterli

引用次数: 0

Building and Refining General Purpose Computing Clusters in an Emerging HPCOriented Research Environment 在新兴的以高性能计算机为导向的研究环境中构建和改进通用计算集群

2008 22nd International Symposium on High Performance Computing Systems and Applications Pub Date : 2008-06-09 DOI: 10.1109/HPCS.2008.13

A. Gazendam

引用次数: 1

A Computational Study of External Shear Forces in Biofilm Clusters 生物膜团簇中外部剪切力的计算研究

2008 22nd International Symposium on High Performance Computing Systems and Applications Pub Date : 2008-06-09 DOI: 10.1109/HPCS.2008.21

Jiaying Xu, R. Sudarsan, G. Darlington, H. Eberl

引用次数: 5

Performance Driven Partial Checkpoint/Migrate for LAM-MPI ram - mpi的性能驱动部分检查点/迁移

2008 22nd International Symposium on High Performance Computing Systems and Applications Pub Date : 2008-06-09 DOI: 10.1109/HPCS.2008.16

Rajendra Singh, P. Graham

{"title":"Performance Driven Partial Checkpoint/Migrate for LAM-MPI","authors":"Rajendra Singh, P. Graham","doi":"10.1109/HPCS.2008.16","DOIUrl":"https://doi.org/10.1109/HPCS.2008.16","url":null,"abstract":"Using idle compute resources is cost-effective and systems like Condor have successfully exploited such resources in limited contexts (e.g. bag of tasks problems). Increasingly, networks in large organizations are becoming more capable and, when combined with latency tolerance mechanisms, can now provide an attractive platform for running some cluster-based parallel programs. In environments where machines are shared, however, load guarantees cannot be made. If one or more machines running an application become overloaded it may negatively impact the performance of the entire application. This provides a strong motivation to be able to checkpoint and migrate processes to new machines. Such performance driven migration normally involves the entire set of application processes. This, however, is wasteful both in terms of lost progress (if other processes can still execute) and overhead (since moving unnecessary processes is costly). To address these issues, we describe an extension of LAM/MPI that provides a partial checkpoint and migrate ability. Our system checkpoints only the subset of MPIprocesses that need to migrate. For long running applications exhibiting moderate communications, this can enhance the usefulness of shared machines for \"cluster\" computing.","PeriodicalId":290167,"journal":{"name":"2008 22nd International Symposium on High Performance Computing Systems and Applications","volume":"11 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2008-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128453824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 9

How Do We Simulate Things at the Scale of Molecules and Electrons? An Introduction to the Technology and HPC Aspects of Computational Chemistry 我们如何在分子和电子的尺度上模拟事物?计算化学的技术与高性能计算导论

2008 22nd International Symposium on High Performance Computing Systems and Applications Pub Date : 2008-06-09 DOI: 10.1109/HPCS.2008.43

T. Woo

{"title":"How Do We Simulate Things at the Scale of Molecules and Electrons? An Introduction to the Technology and HPC Aspects of Computational Chemistry","authors":"T. Woo","doi":"10.1109/HPCS.2008.43","DOIUrl":"https://doi.org/10.1109/HPCS.2008.43","url":null,"abstract":"Summary form only given. Computer simulations combined with high performance computing have benefited many areas of science and engineering. Chemistry is no different. Computational chemistry involves simulating systems at the atomic and electronic level. When examining individual molecules at this microscopic scale, quantum mechanical effects are important. As a result, to get the physics 'right' we need to solve the quantum mechanical Schrodinger equation or equivalent to properly describe these systems. In this presentation, a brief introduction to the technology of modern computational chemistry and molecular scale modeling will be given. Additionally, some examples how computational chemistry has provided important insights into chemical processes is presented. A study of how anti-wear engine oil additives function at the molecular level in automobile engines is provided (Mosey, Mueser, Woo Science, 2005, 207, 1612) and our recent efforts to search in silico for new pure nitrogen analogues of diamond at high pressure is given.(Phys. Rev. Lett. 2006, 97, 155503)","PeriodicalId":290167,"journal":{"name":"2008 22nd International Symposium on High Performance Computing Systems and Applications","volume":"63 3","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2008-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132708740","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0