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  Computers  Networks  People  Data  Devices  Disjoint file systems  Disjoint namespaces  Multiple administration domains  Unpredictable load, availability, failures  Security problems

4. Grid OS Requirements 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

5. Legion - A Grid OS

6. Tools 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-mortem debugger Console objects Parallel 2D file objects Collections Licence support

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

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

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 Legion Register binaries 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 Context Directory Disk e ftp legion_export_dir legion_import_tree Samba NFSHTTP FTP

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. Platforms 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

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