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Advanced User Support Operational Activities and Categories Overview

Explore the three categories of Advanced User Support (AUS) - ASTA, ASP, and ASEOT, detailing operational activities, project examples, and ongoing updates. Gain insight into AUS staff's strategic involvement in user code development and optimization, project collaborations, and training sessions. Stay informed on tele/web conferences, ASTA progress, and project benchmarks.

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Advanced User Support Operational Activities and Categories Overview

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  1. Advanced User Support Amit Majumdar 8/13/09

  2. Outline • Three categories of AUS • Operational Activities • AUS.ASTA • AUS.ASP • ASTA example

  3. Three Categories of AUS • Advanced Support for TeraGrid Applications (AUS.ASTA) • AUS staff work on a particular user’s code (some community codes) • Guided/initiated by the allocations process • Advanced Support for Projects (AUS.ASP) • Project initiated by AUS staff (jointly with users) – impacts many users • Optimally install software, maintain, train users • Advanced Support for EOT (AUS.ASEOT) • Advanced HPC/CI trainings • Participate in workshops, tutorials (TG09, PetaScale, SCXY) • Interaction with other CI programs PlantCI, DataNet etc.

  4. Update on Operational Activities • Bi-weekly telecon among AUS POCs from every RP site • Matching of AUS staff to ASTA projects, discussion about ASP, EOT activities • Program plans, annual reports etc. • Web/Tele-con among AUS technical staff • Biweekly technical tele/web-conference on ASTA and other projects - using readytalk • Since we started (early October, 2008) 20 tele/web-con sessions and 31 technical presentations (including today)

  5. ASTAs Started in October 2008 - TRAC

  6. Startup/Supplemental ASTAs

  7. ASTAs Started in January 2009 - TRAC

  8. ASTAs Started in April 2009 - TRAC

  9. ASTAs Started in July 2009 TRAC

  10. ASTAs New Supplemental ASTAs Since last Round Table • Total ASTAs: 44 • Two more Startup/Supplemental ASTAs approved

  11. Advanced Support Projects • Three projects (two completed first phase) • Benchmarking Molecular Dynamics codes (SDSC, PSC) – completed first phase • Benchmarking Materials Science codes (PSC, TACC, LONI, NCSA, NICS) – completed first phase • Hybrid Programming model for multi-core (TACC, SDSC, PSC, NICS) jointly with XS-WG - continuing

  12. ASP Benchmark Webpage Doc group has helped in setting up of AUS benchmark pages Moved from earlier staging area webpage to production doc page: http://www.teragrid.org/userinfo/aus/benchmark.php

  13. ASTA Example:As a part of Adrian Roitberg ASTA GPU Implementation of AMBER by Ross Walker (SDSC) jointly with NVIDIA experts Other ASTA team members SudhakarPamidighantam (NCSA ), Christian Halloy (NICS )

  14. GPU Support • Collaboration with NVIDIA to produce CUDA version of AMBER. • PMEMD Engine • Implicit Solvent GB (V1.0 complete) • Explicit Solvent PME (in progress) • Focus on accuracy. • It MUST pass the AMBER regression tests. • Energy conservation MUST be comparable to double precision CPU code.

  15. GPU Accuracy • Use of double precision in all places severely limits performance. • Make careful use of double precision where needed. • Calculate in single precision. • Accumulate in double precision. • Avoid large dynamic ranges in arithmetic expressions. • Switch over to double precision automatically if the dynamic range is too high.

  16. Provisional Performance • 1 x Tesla C1060 (NCSA Lincoln S1070 – 4X) Timings ------- System Wall Time (s) NS/day ACE-ALA3-NME(GPU) 48.57 355.92 ACE-ALA3-NME(4xCPU)* 34.78 496.84 (*Note 4 cpu since we need 10x > atoms than processors) TRPCage(GPU) 62.48 276.57 TRPCage(8xCPU) 150.84 114.56 Myoglobin(GPU) 62.22 27.72 Myoglobin(8xCPU) 392.34 4.04 Nucleosome(GPU) 332.03 0.520 Nucleosome(8xCPU) 2877.60 0.060 Cray XT5 (1024xCPU) 175.49 0.985

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