In contrast to traditional terascale simulations that have known, fixed data inputs, dynamic data-driven (DDD) applications are characterized by unknown data and informed by dynamic observations. DDD simulations give rise to inverse problems of determining unknown data from sparse observations. The main difficulty is that the optimality system is a boundary value problem in 4D space-time, even though the forward simulation is an initial value problem. We construct special-purpose parallel multigrid algorithms that exploit the spectral structure of the inverse operator. Experiments on problems of localizing airborne contaminant release from sparse observations in a regional atmospheric transport model demonstrate that 17-million-parameter inversion can be effected at a cost of just 18 forward simulations with high parallel efficiency. On 1024 Alphaserver EV68 processors, the turnaround time is just 29 minutes. Moreover, inverse problems with 135 million parameters - corresponding to 139 billion total space-time unknowns - are solved in less than 5 hours on the same number of processors. These results suggest that ultra-high resolution data-driven inversion can be carried out sufficiently rapidly for simulation-based "real-time" hazard assessment.

For earthquake simulations to play an important role in the reduction of seismic risk, they must be capable of high resolution and high fidelity. We have developed algorithms and tools for earthquake simulation based on multiresolution hexahedral meshes. We have used this capability to carry out 1 Hz simulations of the 1994 Northridge earthquake in the LA Basin using 100 million grid points. Our wave propagation solver sustains 1.21 teraflop/s for 4 hours on 3000 AlphaServer processors at 80% parallel efficiency. Because of uncertainties in characterizing earthquake source and basin material properties, a critical remaining challenge is to invert for source and material parameter fields for complex 3D basins from records of past earthquakes. Towards this end, we present results for material and source inversion of high-resolution models of basins undergoing antiplane motion using parallel scalable inversion algorithms that overcome many of the difficulties particular to inverse heterogeneous wave propagation problems.

One of the outstanding challenges of computational science and engineering is large-scale nonlinear parameter estimation of systems governed by partial differential equations. These are known as inverse problems, in contradistinction to the forward problems that usually characterize large-scale simulation. Inverse problems are significantly more difficult to solve than forward problems, due to ill-posedness, large dense ill-conditioned operators, multiple minima, space-time coupling, and the need to solve the forward problem repeatedly. We present a parallel algorithm for inverse problems governed by time-dependent PDEs, and scalability results for an inverse wave propagation problem of determining the material field of an acoustic medium. The difficulties mentioned above are addressed through a combination of total variation regularization, preconditioned matrix-free Gauss-Newton-Krylov iteration, algorithmic checkpointing, and multiscale continuation. We are able to solve a synthetic inverse wave propagation problem though a pelvic bone geometry involving 2.1 million inversion parameters in 3 hours on 256 processors of the Terascale Computing System at the Pittsburgh Supercomputing Center.