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High Performance Computing at IIT Bombay

High Performance Computing at IIT Bombay. Srinivas Aluru Computer Science and Engineering. ATIP 1 st Workshop on HPC in India @ SC-09. HPC in Engineering Applications. 10+ years of research at IIT Bombay (Prof. Gopal R. Shevare and group) followed by creation of Zeus Numerix

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High Performance Computing at IIT Bombay

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  1. High Performance Computing at IIT Bombay Srinivas Aluru Computer Science and Engineering Workshop on HPC in India ATIP 1st Workshop on HPC in India @ SC-09

  2. HPC in Engineering Applications • 10+ years of research at IIT Bombay (Prof. Gopal R. Shevare and group) followed by creation of Zeus Numerix • Tools for geometry generation, meshing and parallel numerical simulation codes in • Computational fluid dynamics (CFD) • Computational Electromagnetics (CEM) • Computational Structural Mechanics (CSM) • Direct Monte Carlo Simulation in Fluids • Optimization/Multi-disciplinary optimization ATIP 1st Workshop on HPC in India @ SC-09

  3. Zeus Numerix Application Areas Real life problems involving CFD, FEM and CEM Typical applications – aerospace and nuclear Beneficiaries – India government R&D Labs, multinationals from Europe and U.S. ATIP 1st Workshop on HPC in India @ SC-09

  4. Case Study #1: Heat Transfer 217 Fuel Pin Bundle Repetition of Profiles Reynolds averaged Navier Stokes equations solved for liquid sodium incorporating buoyancy and pressure drop periodic boundary condition Zeus Numerix ATIP 1st Workshop on HPC in India @ SC-09

  5. Case # 2 : CFD simulation for drag prediction Y = 102 Y = 205 P Pressure Plot Y = 0 : plane of symmetry Y = 359 Used 15 million cells on PARAM Padma Zeus Numerix ATIP 1st Workshop on HPC in India @ SC-09

  6. Case # 3 : Propeller simulation Zeus Numerix ATIP 1st Workshop on HPC in India @ SC-09

  7. Case 4 : Building aerodynamics Streamlines with seeds placed at 1 m form the ground level Wind velocity in balconies Zeus Numerix ATIP 1st Workshop on HPC in India @ SC-09

  8. Scalability Scalability of CFD tools Scalability of CEM tools ATIP 1st Workshop on HPC in India @ SC-09

  9. Three-dimensional Unsteady Flow Simulations • Fire II flight experiment in 1965. • Afterbody instrumentation to measure pressure and heat transfer. • Third heat shield gives shape for later part of trajectory. 66o R70.2 cm 58.79 Transitional near wake, based on correlations by Lees (1964). Krishnendu Sinha, Aero Eng. ATIP 1st Workshop on HPC in India @ SC-09

  10. Grid design and generation Every second point in each direction is shown. Krishnendu Sinha, Aero Eng. • Multi-block topology. • Point matching at block interfaces. • Forebody grid blocks I and III based on RANS grid. • Separate blocks IV and II for recirculation bubble and wake. • Block V spans outer inviscid flow. ATIP 1st Workshop on HPC in India @ SC-09

  11. Flow field solution Single time realization Time-averaged temperature field • Highly unsteady and three-dimensional flow in the recirculation region. • Time-averaged flow field close to being axisymmetric. Krishnendu Sinha, Aero Eng. ATIP 1st Workshop on HPC in India @ SC-09

  12. Grid refinement study Grid Coarse Baseline Fine Focus region target grid size (∆0/D) 0.033 0.025 0.0125 Total grid points (x106) 1.42 2.57 9.20 Points in focus region (x106) 0.45 0.94 4.20 Number of processors 26 22 44 Maximum points per processor (x103) 57.6 120 233 Time step ( tflow) 0.023 0.012 0.006 No. of sub-iterations per time-step 27-30 18-20 5-7 CPU time per tflow (hour) 0.69 1.67 1.90 Integration time (tflow) 250 300 300 Overall computational time (cpu-hour) 5564 13222 30096 • Minimum 323 grid requirement restricts coarse mesh ∆0. • Fine mesh computation stretch the limit of current computational resources. Krishnendu Sinha, Aero Eng. ATIP 1st Workshop on HPC in India @ SC-09

  13. HPC in Computational Chemistry and Biology First-order saddle points on potential energy surfaces, known as Transition States, control the stereochemical outcome of reactions. Raghavan Sunoj, Chemistry • Organic Reaction Mechanism using Electronic structure calculations (solving Schrodinger wave equation). • Identification of intermediates and transition states that are involved in a chemical reaction. • N4 to N7 for N atoms, as the level of approximations is varied. ATIP 1st Workshop on HPC in India @ SC-09

  14. Identifying Features of Microsolvated Transition States Ab-initio MD simulations using CPMD, a parallelized plane wave/pseudopotential implementation of Density Functional Theory (http://www.cpmd.org/) Raghavan Sunoj, Chemistry ATIP 1st Workshop on HPC in India @ SC-09

  15. Quantum and Molecular Mechanics Hybrid studies (QM/MM) on biological systems Fundamental interactions and dynamic effects responsible for transfer of maltose sugars through maltoporin channels Raghavan Sunoj, Chemistry; Petety Balaji, BioSciences and Bioengineering ATIP 1st Workshop on HPC in India @ SC-09

  16. HPC in Graphics and Vision • Fast parallel construction of octrees (5M points and 11 levels in 0.6ms vs. 5.25sec on CPU) • 19x speedup on visibility Sharat Chandran, Comp. Sci. & Eng.

  17. Radiosity based Global Illumination Virtual Walk-through, E-Museum, Preserving Heritage Structures Speed-Up of 18x with respect to the CPU implementation Sharat Chandran, Comp. Sci. & Eng. ATIP 1st Workshop on HPC in India @ SC-09

  18. Real-time Ray Tracing Virtual Walk-through, E-Museum, Preserving Heritage Structures 4 FPS: 512x512 resolution, 4x super-sampling, 3.7M points, 10 reflection bounces and 4 shadows. 50 FPS: Same scene without shadows and 4x super-sampling. Sharat Chandran, Comp. Sci. & Eng. ATIP 1st Workshop on HPC in India @ SC-09

  19. Light field Rendering Walkthrough or a camera walk through the implied virtual world More than 90% gains in speed as compared to the CPU implementation Sharat Chandran, Comp. Sci. & Eng. ATIP 1st Workshop on HPC in India @ SC-09

  20. In the Works … • Construction of a HPC facility • Medium-scale HPC system acquisition and deployment • Infiniband cluster • Hybrid CPU+GPU cluster • GPU-driven multicore research in scientific computing and computational biology ATIP 1st Workshop on HPC in India @ SC-09

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