1997 Annual Report National Energy Research Scientific Computing Center
	This work was supported by the Director, Office of Energy Research, Office of Computational and Technology Research of the U.S. Department of Energy under Contract No. DE-AC 03-76SF00098. LBNL-41201, January 1998

NERSC aspires to be a world leader in accelerating scientific discovery through computation. Our vision is to provide high-performance computing tools to tackle science's biggest and most challenging problems, and to play a major role in advancing large-scale computational science and computing technology. The result will be a rate of scientific progress previously unknown.

NERSC's mission is to accelerate the pace of scientific discovery in the Department of Energy's Energy Research (ER) community by providing high-performance computing, information, and communications services. NERSC has a threefold strategy for increasing researchers' productivity:

• Providing leading-edge platforms and services that make NERSC the foremost resource for large-scale computation within DOE.

• Introducing the best new computer science tools to ER researchers.

• Providing intellectual services (for example, development of innovative algorithms, simulations, and visualization techniques) that make these complicated technologies useful for computational science.

CONTENTS

Year in Review

• Reinventing NERSC
• Checkpointing Brings Reliability to Massively Parallel Processing
• Computing Resources
• Computational and Computer Science Research
• Scientific Computing Group Works to Boost Researchers' Productivity
• Client Services
• Consultants Show Initiative in Solving Problems

Scientific Highlights

• NERSC and the Fate of the Universe
• Researchers Eliminate One Theory in the Mystery of the Mission Xenon
• Vertical Displacement Events in Shaped Tokamaks
• Pattern Formation in Polymer Films
• The Indonesian Throughflow and the Global Climate System
• Computational Enzymology
• Adaptive Algorithms for Modeling Low Mach Number Flows
• CHAMMP Coupled Climate Model Development and Application
• Electronic Structure Calculations on Lithium Polymer Electrolytes
• Numerical Tokamak Turbulence Project
• Global Turbulent Transport Modeling in Toroidal Plasmas Using Gyrokinetic Particle Simulation
• Simulation of Microstructural Changes
• Microscopic Calculations of Nuclear Scattering: Full-Folding Optical Potentials for Elastic Nucleon-Nucleus Scattering
• Energetics, Bonding Mechanism and Electronic Structure of Ceramic/Ceramic and Metal/Ceramic Interfaces
• Quantum Monte Carlo Simulations of Extended and Three-Band Hubbard Models in One and Two Dimensions
• Electromagnetic Turbulence and Transport Barrier Formation in the Tokamak Edge Region
• First-Principles and Tight-Binding Calculations of Interfaces in Materials
• Computational Chemistry for Nuclear Waste Characterization and Processing: Relativistic Quantum Chemistry of Actinidesi
• Extending the Scale of Molecular Simulations
• Prediction of Protein Tertiary Structure: Modeling Energy Surfaces, Global Optimization, and High Performance Computing
• Molecular Understanding of Mutagenicity
• Ab Initio Relativistic Dirac-Fock Self-Consistent Field Calculations for Compounds of the Translawrencium Elements
• ITER Design Basis Plasma Disruption Simulations
• Particle Physics Phenomenology from Lattice QCD
• Quantum and Classical Simulations of Clusters, Nanostructural Manipulations, and Nanotribology
• Ion Temperature Gradient-Driven Turbulence Calculations
• Nucleon Structure from Lattice Quantum Chromodynamics Calculations
• Computation of Materials Properties from First Principles
• Efficient Data Access for High-Energy and Nuclear Physics Experiments
• Analyzing Climate Variability with Ensembles of Simulations
• Computational Accelerator Physics: Advanced Modeling for Next-Generation Accelerator Applications
• Lattice Models for Protein Folding Kinetics
• Simulation of Greenhouse-Gas-Induced Climate Change
• Sparse Linear Algebra Algorithms for MPPs
• Lattice Quantum Chromodynamics with Applications to Thermodynamics of Hadronic Matter and Properties of Hadrons
• Cosmic Microwave Background Radiation Data Analysis
• Weak Matrix Elements with Domain Wall Quarks
• Materials, Methods, Microstructure, and Magnetism
• Computational Nuclear Structure and Astrophysics
• The Order of the High-Temperature Quantum Chromodynamics Phase Transition
• Advanced Computing for Geophysical Inverse Problems
• Climate Change Simulations with Increasing Greenhouse Gases and Sulfate Aerosols
• Ternary Transition Metal Aluminide Alloy Formation
• Magnetohydrodynamics Computations on an Unstructured Mesh

Projects in italics are DOE/ER Grand Challenge Projects