The goals of the ALCF-2 Early Science Program (ESP) were to prepare key applications for the architecture and scale of Mira, and to solidify libraries and infrastructure that would pave the way for other future production applications.
The 16 Early Science projects are the result of a call for proposals, and were chosen based on computational and scientific reviews. The projects, in addition to promising delivery of exciting new science, are all based on state-of-the-art, petascale, parallel applications. Starting in October 2010, the project teams, in collaboration with ALCF staff and IBM, have undertaken intensive efforts to adapt their software to take advantage of Mira’s Blue Gene/Q architecture, which, in a number of ways, is a precursor to future HPC architectures. Together, the 16 projects span a diverse range of scientific fields, numerical methods, programming models, and computational approaches. The latter include particle-mesh methods, adaptive meshes, spectral methods, Monte Carlo, molecular dynamics, and ab initio computational chemistry methods. These applications also represent a large portion of the ALCF’s current and projected computational workload.
The dedicated Early Science period lasted only a few months (between machine acceptance and commencement of production), during which the ESP projects aimed to burn over 2 billion core-hours on Mira. It was essential that the projects were "ready to run" when the clock started ticking. The long lead time of the Program, and dedicated postdoctoral appointees for most projects, working with ALCF staff, helped make that possible.
Early Science Projects
ESP Technical Reports
These reports document the computational efforts and lessons learned in preparing the projects' applications to run on Mira. These Argonne/ALCF reports may form the basis of future journal/conference publications:
Bundle of all 16 reports with introduction:
Individual project reports:
- Climate-Weather Modeling Studies Using a Prototype Global Cloud-System Resolving Model
- Materials Design and Discovery: Catalysis and Energy Storage
- Direct Numerical Simulation of Autoignition in a Jet in a Cross-Flow
- High Accuracy Predictions of the Bulk Properties of Water
- Cosmic Structure Probes of the Dark Universe
- Accurate Numerical Simulations Of Chemical Phenomena Involved in Energy Production and Storage with MADNESS and MPQC
- Petascale, Adaptive CFD
- Using Multi-scale Dynamic Rupture Models to Improve Ground Motion Estimates
- High-Speed Combustion and Detonation (HSCD)
- Petascale Simulations of Turbulent Nuclear Combustion
- Lattice Quantum Chromodynamics
- Petascale Direct Numerical Simulations of Turbulent Channel Flow
- Ab-initio Reaction Calculations for Carbon-12
- NAMD - The Engine for Large-Scale Classical MD Simulations of Biomolecular Systems Based on a Polarizable Force Field
- Global Simulation of Plasma Microturbulence at the Petascale & Beyond
- Multiscale Molecular Simulations at the Petascale