My Mandate : To articulate a unified vision and roadmap for transformational and scalable simulation capabilities for

1. SAND 2007-7417C Unclassified, Unlimited Release Andy Salinger, 11/08/2007, 9:30-10:30am • My Mandate: • To articulate a unified vision and roadmap for transformational and scalable simulation capabilities for physics-based applications. • Motivations: • Rapid development of new production codes • Transformational design, analysis, and decision-support capabilities • Benefit: Creates a framework for making funding, staffing, and program development decisions • Working Hypothesis: Our common modeling and simulation goals will best be met by delivering: • A full range of independent yet interoperable software components • Software quality tools and procedures • Prototype applications that demonstrate use cases, vertical integration, and verification The Working Draft of this Vision follows

2. Analysis Tools (non-invasive) Components* for the Rapid Development of Production Applications with Transformational Design, Analysis, and Decision-Support Capabilities Optimization Mesh Tools Parameter Studies Mesh I/O UQ (non-invasive) Inline Meshing V&V, Calibration Partitioning OUU, Reliability Load Balancing Utilities Computational Steering Adaptivity Input File Parser Remeshing Composite Physics Parameter List Analysis Tools (invasive) Grid Transfers MultiPhysics Coupling I/O Management Mesh Quality Solution Control Nonlinear Solver Memory Management System Models Time Integration Communicators System UQ Mesh Database Continuation Runtime Compiler Mesh Database Sensitivity Analysis MultiCore Parallelization Tools Geometry Database Stability Analysis Solution Database Constrained Solves Optimization Local Fill UQ Solver PostProcessing Discretizations Visualization Linear Algebra Discretization Library Physics Fill Verification Tools Data Structures Variable Manager Element Level Fill Feature Extraction Iterative Solvers Material Models Data Reduction Direct Solvers Model Reduction Derivative Tools Objective Function Eigen Solver UQ / PCE Propagation Constraints Preconditioners Error Estimates Matrix Partitioning Derivatives MMS Source Terms Architecture- Dependent Kernels Sensitivities *capabilities accessible in-core (online) via libraries

3. Offline Capabilities for the Rapid Development of Production Applications with Transformational Design, Analysis, and Decision-Support Capabilities Demonstration Apps Software Quality Offline Capabilities Template Applications Demonstrating Expected Use-Cases Version Control Visualization Bug Tracking Order Verification FEApp Release Process Reduced Order Modeling Mantevo Beam Mailing Lists Regression Testing Meshing Scientific Applications Providing Pull Performance Testing BlackBox Optmization Code Coverage Sampling UQ Sundance Porting Tramonto Charon Aria Aleph

4. Start a Wiki. Some Feedback So Far Adaptivity comes with a huge price – do we really want it? What’s the target date for finishing this? This is too ambitious – it is doomed to fail. Don’t put 1500 on the critical path, they have different pressures. “Part of your job is to define ‘Production’”. Need to design interfaces that are general, flexible extensible, C++, templated. Need a low barrier for entry – have a simple interface as an option. There aren’t enough resources to go it alone – we need to partner with Sierra. A code isn’t verified until certified by Dakotatm. Need 1400 flagship science app for pull/demonstration. Talk to non-traditional apps like nanoparticles. Isn’t this just Trilinos?

5. Now, on to a RoadMap. What’s a roadmap look like?

6. Paths Forward -- All in parallel: • Modularize existing capabilities into components • Make components interoperable where it makes sense • Create collected interfaces around clumps of components • Develop demonstration/prototype applications for: • Vertical integration of algorithmic capabilities • Software environment • Verification procedures • Propagate capabilities into Sandia Apps • Improve capabilities • Decrease maintenance costs • Research future capabilities, including: • Intrusive UQ and Decision Support • MultiCore Algorithms • Compatible and Hybrid Discretizations • Your current work The Goals: Rapid Production Transformational

7. Some Familiar Components Analysis Tools (non-invasive) Some Collected Interfaces e.g. Dakota Mesh Tools e.g. Zoltan, Encore Composite Physics DakotaApplicInterface e.g. SolutionControl, BRISC Utilities e.g. Teuchos ITAPS Interfaces Analysis Tools (invasive) XML e.g. NOX, Moocho Mesh Database e.g. MOAB, phdMesh Input File ModelEvaluator Thyra::LOWS, Stratimikos Local Fill PostProcessing Discretizations e.g. ParaView, Encore Linear Algebra e.g. Intrepid, SierraEL Physics Fill e.g. Epetra, ML e.g. Charon, Salinas Derivative Tools e.g. Sacado, ADIC <Scalar> FEI

8. Gap Analysis On board with well defined path Analysis Tools (non-invasive) On board, still defining path Optimization Mesh Tools Open to participating, no path yet Parameter Studies Mesh I/O Have not deeply engaged yet UQ (non-invasive) Inline Meshing Said “No Thanks” V&V, Calibration Partitioning Is this a roadmap??? OUU, Reliability Load Balancing Utilities Computational Steering Adaptivity Input File Parser Remeshing Composite Physics Parameter List Analysis Tools (invasive) Grid Transfers MultiPhysics Coupling I/O Management Mesh Quality Solution Control Nonlinear Solver Memory Management System Models Time Integration Communicators System UQ Mesh Database Continuation Runtime Compiler Mesh Database Sensitivity Analysis MultiCore Parallelization Tools Geometry Database Stability Analysis Solution Database Constrained Solves Optimization Local Fill UQ Solver PostProcessing Discretizations Visualization Linear Algebra Discretization Library Physics Fill Verification Tools Data Structures Variable Manager Element Level Fill Feature Extraction Iterative Solvers Material Models Data Reduction Direct Solvers Model Reduction Derivative Tools Objective Function Eigen Solver UQ / PCE Propagation Constraints Preconditioners Error Estimates Matrix Partitioning Derivatives MMS Source Terms Architecture- Dependent Kernels Sensitivities

9. Derivative Tools Codes: Sacado, (Adic, Adifor) Interfaces: template <Scalar> UQ / PCE Propagation Derivatives Sensitivities Capability Lead: Phipps Interoperability Lead: Phipps Other POCs: Gay Is this a roadmap??? Current Capabilities: Derivatives of templated code, second derivatives, Taylor Polynomials Ongoing Development: Intrusive PCE propagation for UQ, Adjoints for error estimation Gaps / Opportunities: Other intrusive UQ methods, interval arithmetic, production uses outside of Charon, Current Interoperability: Requires templating of code at element level Desired Interoperability: For PCE, need to form and solve block matrix • Milestones (owner, date): • Demonstrate propagation of PCE with Sacado on demoApp (Phipps, FY08Q2) • Form and solve block matrix with parallelism (Salinger/Phipps, FY08Q3) • Compare Intrusive UQ to Stochastic Collocation (Phipps, FY08Q4) • Adjoints for error estimation in Charon (many, FY08Q4) • Put PCE into Charon (Phipps, FY09Q1) • Use in Aria (TBD) • Investigate hybrid intrusive-sampling approaches (TBD)

10. PDE Verification 101 (with Knupp, Ober) Draft

11. Work towards the vision, with your current funding and in your proposals Things you can do to help • Help form vision and roadmap so that you believe in them, or at least trust that they are a consensus. • Be aware of other work – there is too much redundancy and non-interoperability. (Attend some department reviews.) • In applications, work to create general, reusable components, to improve our capability base for the next customer • In applications, take the time to adopt components and ripen capabilities