Mathematics of High Performance Computing
Molecular Modeling and HPC

Structured Adaptive Mesh Refinement (SAMR) methods are playing an increasing role in tackling difficult scientific applications, including compressible flows, cosmology, and electronic structures arising in local spin-density calculations. Providing adequate software support for SAMR codes is challenging even on sequential implementations. In parallel implementations, program complexity increases by an qualitatively due to computation and communication requirements that are dynamic, data-dependent, and irregular.

This workshop will bring together experts in applications, numerical methods, and software development from academia, national labs, and industry. The goal of the workshop is to identify common ground in the application and implementation of SAMR, as well as issues requiring specialization. The specific objectives of the workshop are: (i) to improve the general understanding of the application of SAMR to practical problems, (ii) to identify issues critical to efficient and effective implementation on high performance computers, (iii) to stimulate the development of a community code repository for software including benchmarks to assist in the evaluation of software and compiler technologies.

Workshop themes include:

• Error Estimation
• Projection and Interpolation Operations,
• Implicit vs Explicit solvers
• Linear and non-linear PDE solvers
• Dynamic memory Management and Load Balancing
• Compilers, Languages and Libraries, and
• Performance Analysis and Visualization