1. Cardiac Blood Flow Alpha Project Impact Kathy Yelick EECS Department U.C. Berkeley

2. The 20+ Year Vision Imagine a “digital body double” –3D image-based medical record –Includes diagnostic, pathologic, and other information Used for: –Diagnosis –Less invasive surgery-by-robot –Experimental treatments Digital Human Effort –Lead by the Federation of American Scientists

3. Digital Human Today: Imaging The Visible Human Project –18,000 digitized sections of the body Male: 1mm sections, released in 1994 Female:.33mm sections, released in 1995 –Goals study of human anatomy testing medical imaging algorithms –Current applications: educational, diagnostic, treatment planning, virtual reality, artistic, mathematical and industrial Used by > 1,400 licensees in 42 countries Image Source: www.madsci.org

4. Digital Human Roadmap 1995200020052010 1 organ 1 model scalable implementations 1 organ multiple models multiple organs 3D model construction better algorithms organ system coupled models faster computers improved programmability digital human

5. Building 3D Models from Images Image source: John Sullivan et al, WPI Image data from visible human MRI Laboratory experiments Automatic construction Surface mesh Volume mesh John Sullivan et al, WPI

6. Simulation: From Genome to Function (James B.Bassingthwaighte, UW) Genes Health Organism Organ Tissue Cell Molecule The Physiome Project http://www.physiome.org Structure to Function: Experiments, Databases Problem Formulation Engineering the Solutions Quantitative System Modeling Archiving & Dissemination

7. Organ Simulation Cardiac cells/muscles –SDSC, Auckland, UW, Utah, Cardiac flow –NYU,… Lung transport –Vanderbilt Lung flow – ORNL Cochlea –Caltech, UM Kidney mesh generation – Dartmouth Electrocardiography –Johns Hopkins,… Skeletal mesh generation Brain –ElIisman Just a few of the efforts at understanding and simulating parts of the human body

8. Immersed Boundaries within the Body Fluid flow within the body is one of the major challenges, e.g., –Blood through the heart –Coagulation of platelets in clots –Movement of bacteria A key problem is modeling an elastic structure immersed in a fluid –Irregular moving boundaries –Wide range of scales –Vary by structure, connectivity, viscosity, external forced, internally-generated forces, etc.

9. Heart Simulation Developed by Peskin and McQueen at NYU –On a Cray C90: 1 heart-beat in 100 CPU hours –128 3 point fluid mesh; coarser mesh incorrect –Heart represented by muscle fibers –Applications: Understanding structural abnormalities Evaluating artificial heart valves Eventually, artificial hearts Source: www.psc.org

10. Heart Simulation Source: www.psc.org Animation of lower portion of the heart

11. Platelet Simulation Simulation of blood clotting –Developed by Aaron Fogelson and Charlie Peskin –Cells are represented by polygons Rules added to simulation adhesion Cells within some distance of each other are linked Sufficient force on the link can break it –Artery walls represented as fibers –2D Simulation

12. Cochlea Simulation –Simulates fluid-structure interactions due to incoming sound waves –Potential applications: design of cochlear implants Simulation –OpenMP code E. Givelberg J. Bunn M. Rajan –256x256x128 fluid grid –18 hours on HP Superdome

13. Cochlea Simulation Embedded structures are –Elastic membranes –Shell model –Variable elasticity Capture shape of cochlea Shown here is a plate –Implemented in a few weeks within Titanium code Source: Titanium simulation on a T3E

14. Bacteria Simulation Simulation of bacteria in a fluid –Requires smaller scale –Small animal swimming Lisa Fauchy, Tulane and James Sullivan, Tulane E coli simulation –Video © James A. Sullivan, Cells Alive! Brownian motion extension –Under development by Peter Kramer, RPI –microscopic processes where thermal fluctuation is important

15. Insect Flight Simulation Wings are –Immersed 2D structure Under development –UW and NYU Applications to –Insect robot design Source: Dickenson, UCB

16. Other Applications The immersed boundary method has also been used, or is being applied to –Flags and parachutes –Flagella –Embryo growth –Valveless pumping –Paper making

17. Immersed Boundary Method Structure Fiber activation & force calculation Interpolate Velocity Navier-Stokes Solver Spread Force 4 steps in each timestep Fiber Points Interaction Fluid Lattice

18. Architecture of the Alpha Project Application Models Generic Immersed Boundary Method (Titanium) Heart (Titanium) Cochlea Flagellate Swimming … Spectral (Titanium) Multigrid MLC (KeLP) AMR Extensible Simulation Solvers Multigrid (Titanium) –Based on Generic Immersed Boundary Method –Can plug in new models by extending fiber points –Uses Java inheritance for simplicity

19. Alpha Project Plans Support for new applications –Berkeley and Michigan Scaling –Berkeley Solvers –San Diego, Berkeley, LBNL Data analysis and model construction –Ohio, Maryland

20. Use of PTE Tools in Implementation Titanium provides –Java classes, linked data structures, overloading –Distributed data structures (global address space) –Useful for trying different layouts KeLP provides –Alternative programming model for solvers DataCutter provides –Help with analysis and organization of output –Especially for hierarchical data

21. IB Titanium Status IB (Generic) rewritten in Titanium. –Heartbeat simulation Experiment 800 1/5 th of heartbeat done Using to validate code Recent improvements –FFTW in solver 10x faster –Study of fluid/fiber communication Better load balancing Source: Titanium simulation on Millennium

22. Reduced Solver Bottleneck Performance improvements in past year –About 5x overall; ~10 seconds/ts on 64 T3E nodes –Bottleneck has changed to interaction phases 2000 Performance2002 Performance

23. Added Scatter/Gather Array Copy Fine-grained communication in Titanium –Using references: x = cell.xPos; – y = allCells[k].yPos; Bulk communication in Titanium – Using array copy: A.copy(B); Added scatter/gather –Using array copy with list of “Points” – A.copy(B,Indices)

24. Use of Scatter/Gather in IB Code Scatter/Gather useful for sparse matrix algorithms, e.g., A*x –Incurs packing overhead –Cutoff for benefit under 50% Modified IB code –fill was closer to 60% –Overhead of computing indices surprising high

25. Load Balance and Locality Tried various assignments of fiber points Optimized for Locality Optimized for Load Balance Optimizing for load balance generally better –Application (fiber structure) dependent –Somewhat constrained by spectral solver –Multigrid should give more options

26. Scallop: Multigrid Poisson Solver A latency tolerant elliptical solver library –Will be used to build Navier-Stokes Solver –Implemented in KeLP, with a simple interface Work by Scott Baden and Greg Balls –Based on Balls/Colella algorithm –2D implementation in both KeLP and Titanium 3D Solver –Algorithm is complete –Implementation running, but performance tuning is ongoing –Interface between Titanium and KeLP developed

27. Elliptical solvers A finite-difference based solvers –Good for regular, block-structured domains Method of Local Corrections –Local solutions corrected by a coarse solution –Good accuracy, well-conditioned solutions Limited communication –Once to generate coarse grid values –Once to correct local solutions –Trades off extra computation for fewer messages

28. KeLP implementation Advantages –abstractions available in C++ –built in domain calculus –communication management –numerical kernels written in Fortran Simple interface –callable from other languages –no KeLP required in user code

29. Improved Heart Structure Model Current model is –Based on dog heart, textbook anatomy –Approximation by composing cones Building a more accurate model –Use modern imaging on human heart for model –Need to see individual fibers –Collaboration between Joel Saltz’s group and Dr. Robert DePhilip in Anatomy Division of Biomedical Informatics Dept. at Ohio State University Long term goal –Specialize model to patient using MRI data

30. Analysis of Cardiac Simulations Methods and tools to analyze 3D datasets from cardiac blood flow. –Outputs are velocity and pressure values on a 3D grid (128 3 ) over many time steps. Characterize behavior under different pathological and physiological conditions. –Natural and artificial heart valves –Vary the initial values of Kinematic viscosity Fluid density Fiber stiffness and resting lengths Use parameter study to find conditions that may lead to aneurysm.

31. Analysis of Cardiac Simulations These queries require support for –spatial subsetting of one or more datasets –processing of the data of interest to visualize and compare results from one or more datasets –execution on high-performance machines and in a distributed environment. Implemented using DataCutter developed by Joel Saltz’s group.

32. Summary of Alpha Project Impact Several categories –Application development Heart and cochlea-component simulation –Application-level package Generic immersed boundary method Parallel for shared and distributed memory Enables new larger-scale simulations; finer grid –Solver libraries Method of Local Corrections Improved scalability and load balance expected –Data analysis Building input data and analysis of results application data software systems

33. Alpha Project Team Collaborators Scott Baden, UCSD Greg Balls, SDSC Julian Bunn, CalTech Phillip Colella, LBNL Kaushik Datta, UCB Robert DePhilip, OSU Ed Givelberg, UM Susan Graham, UCB And lots of others…. Dan Martin, LBNL Dave McQueen, NYU Sabrina Merchant, UCB Charles Peskin, NYU Joel Saltz, OSU Dan Shalit, SDSC Alan Sussman, UMD Siu Man Yau, UCB Kathy Yelick, UCB

34. End of Slides

35. Outline Motivation: digital human Immersed Boundary method applications Titanium Parallel Immersed boundary method Alpha Project –Heart simulation –Cochlea Performance and scaling the problems Future plans –Input data –Data Analysis –Solvers –As a driver for machine architectures

36. Project Summary Provide easy-to-use, high performance tool for simulation of fluid flow in biological systems. –Using the Immersed Boundary Method Enable simulations on large-scale parallel machines. –Distributed memory machine including SMP clusters Using Titanium, ADR, and KeLP with AMR

37. Outline Short term goals and plans Technical status of project –Immersed Boundary Method –Software Tools –Solvers Next Steps

38. Short Term Goals for October 2001 IB Method written in Titanium (IBT) IBT Simulation on distributed memory Heart model input and visualization support in IBT Titanium running on Blue Horizon IBT users on BH and other SPs ?Performance tuning of code to exceed T90 performance ?Replace solver with (adaptive) multigrid

39. Building a User Community Many users of the IB Method Lots of concern over lack of distributed memory implementation Once IBT is more robust and efficient (May ’01), advertise to users Identify 1 or 2 early adopters Longer term: workshop or short course

40. Long Term Software Release Model Titanium –Working with UPC and possibly others on common runtime layer –Compiler is relatively stable but needs ongoing support IB Method –Release Titanium source code –Parameterized “black box” for IB Method with possible cross-language support Visualization software is tied to SGI

41. Immersed Boundary Method Developed at NYU by Peskin & McQueen to model biological systems where elastic fibers are immersed in an incompressible fluid. –Fibers (e.g., heart muscles) modeled by list of fiber points –Fluid space modeled by a regular lattice

42. Challenges to Parallelization Irregular fiber lists need to interact with regular fluid lattice. –Trade-off between load balancing of fibers and minimizing communication Efficient “scatter-gather” across processors Need a scalable elliptic solver –Plan to uses multigrid –Eventually add Adaptive Mesh Refinement New algorithms under development by Colella’s group

43. Titanium Status Titanium runs on uniprocessors, SMPs, and distributed memory with a single programming model It has run on Blue Horizon –Issues related to communication balance –Revamped backends are more organized, but BH backend not working right now Need to replace personnel

44. Solver Status Current solver is based on 3D FFT Multigrid might be more scalable Multigrid with adaptive meshes might be more so Balls and Colella algorithm could also be used KeLP implementations of solvers included Note: McQueen is looking into solver issues for numerical reasons unrelated to scaling Not critical for first year goals

45. Immersed Boundary on Titanium Performance Breakdown (torus simulation):

46. Immersed Boundary on Titanium

47. Next Steps Improve performance of IBT Generate heart input for IBT Recover Titanium on BH Identify early user(s) of IBT Improve NS solver Add functionality –Bending angles, anchorage points, source & sinks) to the software package.

48. General Questions - How has your project addressed the goals of the PACI program (providing access to tradition HPC, providing early access to experimental systems, fostering interdisciplinary research, contributing to intellectual development, broadening the base)? - What infrastructure products (e.g., software, algorithms, etc.) have you produced? - Where have you deployed them (on NPACI systems, other systems)? - What have you done to communicate the availability of this infrastructure? - What training have you done? - What kind/size of community is using your infrastructure? - How have you integrated your work with EOT activities? - What scientific accomplishments - or other measurable impacts not covered by answers to previous questions - have resulted from its use? - What are the emerging trends/technologies that NPACI should build on/leverage? - How can we increase the impact of NPACI development to date? - How can we increase the community that uses the infrastructure you've developed?

49. Greg’s Slides

50. A Finite Difference Domain Decomposition Method Using Local Corrections for the Poisson Equation Greg Balls University of California, Berkeley

51. The Poisson Equation We are interested in the solution to A particular solution to this equation is

52. Infinite Domain Boundary Conditions We can write our infinite domain boundary condition as These boundary conditions specify a unique solution.

53. The Discretized Problem We would like an approximate solution

54. Solving the Discretized Problem We could calculate the convolution integral at each point Multigrid provides a faster method

55. A Standard Finite Difference Discretization With a discretization of the Laplacian, e.g. We solve the discretized equation

56. A Finite Difference Approach for the Infinite Domain Problem A discrete solution can be found in three steps: 1.Solve a multigrid problem with homogeneous Dirichlet boundary conditions. 2.Do a potential calculation to set accurate inhomogeneous Dirichlet boundary conditions. 3.Solve a second multigrid problem with these boundary conditions.

57. A Finite Difference Approach for the Infinite Domain Problem The first multigrid solution:

58. A Finite Difference Approach for the Infinite Domain Problem The potential calculation:

59. A Finite Difference Approach for the Infinite Domain Problem The second multigrid solution:

60. Domain Decomposition We would like to solve this problem in parallel, calculating  h such that A basic domain decomposition strategy: Do until converged - Break into pieces. Solve on each piece. Compute coupling.

61. Domain Decomposition Options Point relaxation –Too much communication and too much computation. Multigrid –Less computation, but still too much communication. Finite element domain decomposition –Less communication, but still iterative.

62. The Importance of Communication Current parallel machines can do many floating point operations in the time that it takes to send a message. This imbalance will get worse.

63. Fast Particle Methods Methods such as FMM and MLC need no iteration. They take advantage of the fact that the local and far-field solutions are only weakly coupled.

64. A Method of Local Corrections for Finite Difference Calculations The basic strategy: –Break into pieces. –Solve on each piece. –Compute coupling through a single coarse solution. –Compute the corrected solution on each piece.

65. The Initial Solution An infinite domain solution is found on each piece, l The effects of all other pieces are ignored.

66. A Coarse Grid Charge A coarse grid charge is computed for each piece.

67. The Global Coarse Solution All the individual coarse grid charges are combined on a global coarse grid. A global coarse solution is found.

68. Setting Accurate Boundary Conditions The interpolation stencil only interpolates far-field information.

69. Setting Accurate Boundary Conditions The coarse stencil information is interpolated to a corresponding fine grid stencil to O(H 4 ). Local information is added from nearby fine grids.

70. The Corrected Solution Once the boundary conditions have been set for each piece, we solve one last time with multigrid: The full solution is then

71. How Accuracy Is Maintained Local error is only O(h 2 ). Error in the global coarse solution is O(H 4 ). The coarse solution is accurate to O(H 4 ) because of the error of the L 9 discretization.

72. Scaling for Accuracy and Performance We can scale the coarse and fine grids as The coarse grid solve represents much less work than the work done on the fine grids.

73. The Titanium Programming Language Titanium is a new language designed for scientific computing on parallel architectures. –SPMD parallelism. –A dialect of Java, compiled to native code. –Language support for scientific computing.

74. The Benefits of Titanium An object-oriented language with built-in support for fast, multi-dimensional arrays. Language support for –Tuples (Points). –Rectangular regions (RectDomains). –Expressing array bounds as RectDomains and indexing arrays by Points. A global address space

75. Accuracy of the Method Grid Size NpNp NrNr Max Error L 2 ErrorMax Convergenc e L 2 Convergenc e 257248.61e-82.18e-8 257288.51e-82.13e-8 257488.25e-82.02e-8 2574167.23e-81.77e-8 513242.02e-85.32e-92.222.06 513282.01e-85.26e-92.232.06 513481.96e-85.05e-92.322.18 5134161.67e-84.12e-92.422.30

76. Error on a Large, High-Wavenumber Problem

77. Scalability of the Method Results from the SDSC IBM SP-2:

78. Scalability of the Method Results from the NERSC Cray T3E:

79. Future Work Extension to three dimensions. Implementation of different boundary conditions. Use in other solvers such as: –Euler. –Navier-Stokes.

80. Conclusions The method is second-order accurate. The method does not iterate between the local fine representations and the global coarse grid. The need for communication is kept to a minimum. The method is scalable.

81. Comparison to the Serial Method Extra computational costs: –The time spent on the coarse grid solution can be kept to less than 10% of time spent on the local fine grids. –The final multigrid solution adds 40% more fine grid work. Communication costs: –Experimentally, less than 1% of the total time

82. End of Slides

83. Simulation: The Third Pillar of Science Traditional scientific and engineering paradigm: 1)Do theory or paper design. 2)Perform experiments or build system. Limitations: –Too difficult -- build large wind tunnels. –Too expensive -- build a throw-away passenger jet. –Too slow -- wait for climate or galactic evolution. –Too dangerous -- drug design. Computational science paradigm: 3)Use high performance computer systems to simulate the phenomenon.

84. Economics of Large Scale Simulation Automotive design: –Crash and aerodynamics simulation (500+ CPUs). –Savings: approx. $1 billion per company per year. Semiconductor industry: –Device simulation and logic validation (500+ CPUs). –Savings: approx. $1 billion per company per year. Airlines: –Logistics optimization on parallel system. –Savings: approx. $100 million per airline per year. Securities industry: –Home mortgage investment and risk analysis. –Savings: approx. $15 billion per year. What about health care, which is 20% of GNP? Source: David Bailey, LBNL

85. IB Method Users Peskin and McQueen at NYU –Heart model, including valve design At Washington –Insect flight Fauchy et al at Tulane –Small animal swimming Peter Kramer at RPI –Brownian motion in the IBM John Stocky at Simon Fraser –Paper making Others –parachutes, flags, flagellates, robot insects

86. ToDo Work on solver slides –2 nd order accurate –MLC, AMR, MG –Load balancing Add performance numbers Add conclusions Add scatter/gather slide Add more on Titanium Add Fogelson visualization Add info on beating heart movie