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Capacity and Capability Computing using Legion

The Legion Project at the University of Virginia focuses on Capacity and Capability Computing to enable extensive computational experiments across heterogeneous resources. Capacity Computing allows for larger experiments by utilizing more resources for a single problem or multiple independent problems. Capability Computing introduces new methodologies for tackling diverse challenges, fostering collaboration across various domains. With features supporting fault tolerance, security, and the integration of legacy systems, Legion provides a robust framework for applications in biochemistry, climate modeling, and more.

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Capacity and Capability Computing using Legion

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  1. Capacity and Capability Computing using Legion Anand Natrajan (anand@virginia.edu) The Legion Project, University of Virginia (http://legion.virginia.edu)

  2. Capacity and Capability Computing • Capacity Computing: Conduct larger computational experiments by expending more resources • single problem • multiple, independent problems • Capability Computing: Conduct experiments with new mechanisms • Heterogeneity • Security • Collaboration

  3. Grid Environment • Disjoint file systems • Disjoint namespaces • Multiple administration domains • Unpredictable load, availability, failures • Security problems • Computers • Networks • People • Data • Devices

  4. Wide-area High Performance Complexity Management Extensibility Security Site Autonomy Input / Output Heterogeneity Fault-tolerance Scalability Simplicity Single Namespace Resource Management Platform Independence Multi-language Legacy Support Grid OS Requirements

  5. Legion - A Grid OS

  6. MPI / PVM P-space studies - multi-run Parallel C++ Parallel object-based Fortran CORBA binding Object migration Accounting Remote builds and compilations Fault-tolerant MPI libraries Post-mortemdebugger Console objects Parallel 2D file objects Collections Licence support Tools

  7. Protein Folding with CHARMM Molecular Dynamics Simulations 100-200 structures to sample (r,Rgyr ) space r Rgyr

  8. Resources Available IBM SP3 UMich 375MHz Power3 24/24 HP SuperDome CalTech 440 MHz PA-8700 128/128 DEC Alpha UVa 533MHz EV56 32/128 IBM Blue Horizon SDSC 375MHz Power3 512/1184 Sun HPC 10000 SDSC 400MHz SMP 32/64 IBM Azure UTexas 160MHz Power2 32/64

  9. Transparent Remote Execution • User initiates “run” • User/Legion selects site • Legion copies binaries • Legion copies input files • Legion starts job(s) • Legion monitors progress • Legion copies output files

  10. Mechanics of CHARMM Runs Register binaries Legion Create task directories & specification Dispatch runs Dispatch more runs

  11. Types Of Applications • Legacy applications • Legion-aware applications • I/O library • 2D file object • Applications Using Stdgrid • Parameter Space Studies • Parallel Programs • MPI, PVM, MPL, Basic Fortran Support (BFS)

  12. Computing in the Near Future • Security • Fault-tolerance • Heterogeneity • Collaboration • … • Legion supports these and other needs

  13. Heterogeneous Runs BT-Med Ocean Model

  14. Cross-Organisation Collaboration • Different companies • Proprietary simulations and data • Each needs the other • Form virtual partnership

  15. Flexible Context Space Disk e ftp Directory NFS HTTP Samba FTP Context Context Context legion_export_dir legion_import_tree Disk Directory Context Directory Directory

  16. Interfaces • Samba, NFS, FTP, HTTP interfaces to distributed file system • Windows interface for file sharing • Command-line through Unix-like tools • Web interface through browser • Programmatic interfaces through system calls in C, C++, Fortran, Java

  17. Windows NT, 2K, 98, 95 Sun (Solaris) SGI (Irix, Origin) Intel (Linux, Free BSD) DEC (Unix, Linux) Cray (T90, T3E) IBM (AIX, SP-2) HP (HPUX) Nimrod Codine LoadLeveler Maui PBS NQS LSF Platforms

  18. Applications • Biochemistry and Molecular Science • Information Retrieval • Materials Science • Climate Modelling • Neuroscience • Aerospace • Astronomy • Graphics NPACI - SDSC, UCSD, Caltech, UTexas, Umich, UCB, UVa. DoD MSRCs - NAVO & ARL, NASA Ames

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