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Design and Implementaton of Gaussian Portal on Quantum Chemistry Grid.

Design and Implementaton of Gaussian Portal on Quantum Chemistry Grid. Takeshi Nishikawa, Umpei Nagashima, Satoshi Sekiguchi National Institute of Advanced Industrial Science and Technology(AIST) Contact: t.nishikawa@aist.go.jp http://unit.aist.go.jp/grid/QCGrid/.

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Design and Implementaton of Gaussian Portal on Quantum Chemistry Grid.

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  1. Design and Implementaton of Gaussian Portal on Quantum Chemistry Grid. Takeshi Nishikawa, Umpei Nagashima, Satoshi Sekiguchi National Institute of Advanced Industrial Science and Technology(AIST) Contact: t.nishikawa@aist.go.jp http://unit.aist.go.jp/grid/QCGrid/ 1

  2. What is QC Grid/Gaussian Portal • The QC Grid is designed to realize a desktop virtual laboratory in quantum chemistry. • The QC grid will give ordinary users to utilize computational resources effectively without knowing the specifications of each system environment byMeta-scheduler. • A Gaussian portal is the first implementation of as a part of the QC Grid and Since Feb. 2003, it open to public usage in Tsukuba Advanced Computing Center (TACC), AIST, Japan. 2

  3. others 10% 30% others Share Of CPU times Number Of Jobs Gaussian 70% Gaussian 90% What is Gaussian? Why? • Gaussian is the de facto standard program of quantum chemical calculation. • Gaussian occupies abig share of jobs and the CPU timein AIST. A share of Gaussian jobs and CPU times on RS6k/128 in AIST in FY2000 3

  4. Large Memory nodes Input flow Web-based user interface By GridPort output flow Knowledge DB Components and Job Flow Computing nodes Meta-scheduler High-throughput nodes Input Analyzer Estimator Comparator Retriever Meta-scheduler is a core component of the QC Grid Results DB I/O archives 4

  5. Large Memory nodes Web-based user interface By GridPort Knowledge DB Retrieve Computed Result Computing nodes Meta-scheduler High-throughput nodes Input Analyzer Estimator Comparator Retriever • Get result from DB. • Getting similar computed results searching Results database. Results DB I/O archives 5

  6. Small Jobs Large Jobs Large Memory nodes Web-based user interface By GridPort Knowledge DB Executing New Job Flow Computing nodes Meta-scheduler High-throughput nodes Input Analyzer Estimator Comparator Retriever Scheduling jobs owing to resource requirements that is estimated by theoretical model and experience kept on Knowledge database. Results DB I/O archives 6

  7. Demo. Config. Internet FireWall Client GridLib Web Server QC Grid Portal Apache Globus gate-keeper AIST DMZ Globus Deploy LoadLeveler FireWall Globus Deploy PBS Results Database Compaq GS 160 IBM pSeries, AIX Large Memory nodes IBM xSeries, Linux Cluster High-throughput And I/O archives AIST Ltd. Access LAN 7

  8. Demo about 5 min. 8

  9. Delivery plan • Packaging Gaussian Portal will install at Titech/GSIC by Apr. 2003. • Substitute GridPort security model for AIST own “GridLib” by Aug. 2003. • Improvement of resource requirements estimation of Meta-scheduler by Oct. 2003. 9

  10. Develop Debug Release Past and Future 2001 2002 2003 Q4 Q1 Q2 Q3 Q4 Q1 Q2 Q3 Q4 V1 V2P1 V2P2 V2P3 V3 V1: w/o Retriever. V2P1: Retriever was introduced. V2P2: Introduce GridLib proto-type, GridPort is also deployed. V2P3: GridLib will be fully deployed. V3: New meta-scheduler should be introduced. 10

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