FY2010 - Oak Ridge National Laboratory

More documents

Recommendations

Info

Director’s R&D Fund— Ultrascale Computing and Data Science capabilities, and demonstrating the utility of this approach in a small number of scientific simulation codes, we will provide a foundation for developing fault-tolerant simulation codes that will benefit from the enormous potential these emerging platforms provide. Results and Accomplishments We proposed extensions and modifications of the MPI standard, for example, the ability for MPI communicators to shrink when processor recovery takes place (users define the recovery policies), the specification of the behavior of several MPI functions, as well as modifications to support recovery from process failure (including functions to set communicator recovery policy, and to aid restarted processes to rejoin existing communicators). Backwards compatibility with the existing MPI standard is maintained. In addition, users have some control over the performance penalties paid for the fault-tolerance support, which primarily affects the use of collective communications, and the communicator recovery mode (local or global). We also focused on failure detection, separating the monitoring for failure detection from the detection itself, respectively, via detection and consensus mechanisms. These mechanisms are organized using a graph-based topology, each node having the capability of hosting detectors and/or the consensus mechanism. The consensus mechanism implements a methodology for failure determination, interacts with detectors to get monitoring information, and prevents recovery actions during normal termination. Detectors are independent; they can run simultaneously to enable composition; they can perform local or remote monitoring; and they provide monitoring information using an abstract communication mechanism. Our prototype includes a central threshold-based consensus mechanism based upon suspicion data using a mesh topology. We implemented two remote detectors: a TCP-based keep-alive detector and a probeacknowledge detector. We used the Open MPI’s Modular Component Architecture framework system whereby users can reuse existing capabilities and easily extend the system with new algorithms. As a result of the work on this project, we have been invited by Professor Yutaka Ishikawa from the University of Tokyo to submit a joint proposal to the Japan Science and Technology Agency to provide the research in support of a fault-tolerant communication library (probably not full MPI) for the Japanese 10 PF system, and the follow-on to that. Professor Ishikawa is the lead for computer system research for those platforms. Information Shared Graham, R. L. 2010. “Towards Support for Fault Tolerance in the MPI Standard.” SIAM Conference on Parallel Processing for Scientific Computing, Seattle. 72
Director’s R&D Fund— Ultrascale Computing and Data Science 05259 Computer Design and Predictive Simulation of High-Capacity, Cyclable, and Versatile Nanoporous Supercapacitors for Energy Storage Applications Bobby G. Sumpter, Vincent Meunier, Robert J. Harrison, and William A. Shelton Project Description In this project, we proposed the development of multiscale computational tools to investigate and optimize key variables of supercapacitors based on nano-porous carbon materials. With the projected doubling of world energy consumption within the next decades, there is a desperate need for low-emission sources of energy. However, the use of electricity generated from renewable sources requires efficient electrical energy storage. A particularly promising technology is carbon supercapacitors, which have higher power density than batteries and have higher energy density than conventional dielectric capacitors due to the large surface area provided by the nanometer-sized pores. The capacitance of a supercapacitor depends on complex phenomena occurring in the pores, the effective dielectric constant of the electrolyte, and the thickness of the double layer formed at the interface. Experimental measurements are hard to perform and difficult to interpret, especially at the nanoscale. Optimization of these key variables requires a fundamental understanding that can only be obtained through detailed scalable first-principles calculations combined with mesoscale and microscale simulation tools. As part of this project, we will further improve the scaling of our first-principles methods along with the heat (micro), mass (micro), and ionic (meso) transport codes. These types of simulations require computational resources that can only be provided by the <strong>National</strong> Center for Computational Sciences (NCCS). This work will uniquely position ORNL as the lead institution in simulation of energy storage materials. Mission Relevance The research and development of this project will have immediate impact into the prime mission of DOE. It fits exceptionally well into the new DOE Energy Frontier Research Centers and additionally should be of considerable interest to the Office of Energy Efficiency and Renewable Energy (EERE). On the computing side of DOE, developing scalable methods that are able to fully utilize petascale systems can enable predictive simulations of entire device structures from first principles, thereby helping to rationally design more efficient materials and functionalities. The fundamental aspects of charge storage, motion, solvation, and de-solvation also have large ramifications to biology because ion channels are quite important in nearly all types of life forms. As such we expect considerable interest from the <strong>National</strong> Institutes of Health (NIH) and the Environmental Protection Agency (EPA). Efficient energy storage is also of importance to the Global Nuclear Energy Partnership (GNEP). In addition, the potential use of supercapacitors for portable power systems crosscuts the continued and high-priority interest of the Department of Defense. Results and Accomplishments Our original project outlined three well-defined objectives. First, we wanted to understand the role of pore size and shape on the processes relevant to adsorption and energy storage. Our work towards that objective has been to provide a quantum mechanical–based model that accurately describes the behavior of capacitive energy stored for the entire range of pore sizes ranging from subnanometer micropores, mesopores, to macropores. Devising such a model was made possible by large-scale quantum calculations performed on the NCCS computational resources (Jaguar and Eugene). Remarkably, our model has already been accepted as the state-of-the-art description of carbon-based supercapacitors [see 73
Page 1 and 2:
ORNL/PPA-2011/1 Laboratory Directed
Page 3:
ORNL/PPA-2011/1 Oak Ridge National
Page 6 and 7:
NEUTRON SCIENCES ..................
Page 8 and 9:
NATIONAL SECURITY SCIENCE AND TECHN
Page 10 and 11:
05887 Controlling the Catalytic Pro
Page 13 and 14:
Introduction INTRODUCTION The Labor
Page 15 and 16:
Introduction projects for next-gene
Page 17 and 18:
Introduction ― Develop new mode
Page 19 and 20:
Introduction To select the best and
Page 21 and 22:
Introduction Fig. 2. Distribution o
Page 23:
SUMMARIES OF PROJECTS SUPPORTED THR
Page 26 and 27:
Director’s R&D Fund— Science fo
Page 28 and 29:
Page 30 and 31:
Page 32 and 33:
Page 34 and 35: Director’s R&D Fund— Science fo
Page 53 and 54: Director’s R&D Fund— Neutron Sc
Page 65 and 66: 05306 Structure and Structure Evolu
Page 67 and 68: 05404 Asynchronous In Situ Neutron
Page 77 and 78: Director’s R&D Fund— Ultrascale
Page 83: Director’s R&D Fund— Ultrascale
Page 105 and 106: Director’s R&D Fund— Systems Bi
Page 117: Director’s R&D Fund— Systems Bi
Page 120 and 121: Director’s R&D Fund— Advanced E
Page 135 and 136:
Director’s R&D Fund— Emerging S
Page 137 and 138:
Page 139:
Page 142 and 143:
Director’s R&D Fund— Understand
Page 144 and 145:
Page 146 and 147:
Page 148 and 149:
Page 150 and 151:
Page 153 and 154:
Director’s R&D Fund— National S
Page 155 and 156:
Page 157 and 158:
Page 159 and 160:
Page 161 and 162:
Page 163:
05573 Rapid Radiochemistry Applicat
Page 166 and 167:
Director’s R&D Fund— Energy Sto
Page 168 and 169:
Page 170 and 171:
Page 172 and 173:
Page 174 and 175:
Page 176 and 177:
Director’s R&D Fund— General Re
Page 178 and 179:
Director’s R&D Fund— General de
Page 180 and 181:
Director’s R&D Fund— General su
Page 182 and 183:
Director’s R&D Fund— General 05
Page 184 and 185:
Director’s R&D Fund— General 20
Page 187 and 188:
Seed Money Fund— Biosciences Divi
Page 189 and 190:
Page 191 and 192:
Page 193:
Page 196 and 197:
Seed Money Fund— Center for Nanop
Page 199 and 200:
Seed Money Fund— Chemical Science
Page 201 and 202:
Page 203 and 204:
Page 205:
Page 208 and 209:
Seed Money Fund— Computational Sc
Page 210 and 211:
Seed Money Fund— Computational Sc
Page 213 and 214:
Seed Money Fund— Computer Science
Page 215 and 216:
Seed Money Fund— Energy and Trans
Page 217 and 218:
Page 219:
Page 222 and 223:
Seed Money Fund— Environmental Sc
Page 224 and 225:
Seed Money Fund— Environmental Sc
Page 227 and 228:
Seed Money Fund— Fusion Energy Di
Page 229 and 230:
Seed Money Fund— Materials Scienc
Page 231 and 232:
Page 233 and 234:
Page 235 and 236:
Page 237 and 238:
Page 239 and 240:
Page 241 and 242:
Seed Money Fund— Measurement Scie
Page 243 and 244:
Page 245 and 246:
Page 247 and 248:
05858 Fabrication of Ultrathin Grap
Page 249 and 250:
Page 251:
Page 254 and 255:
Seed Money Fund— Global Nuclear S
Page 256 and 257:
Seed Money Fund— Neutron Scatteri
Page 259 and 260:
Seed Money Fund— Reactor and Nucl
Page 261 and 262:
Page 263 and 264:
Page 265:
Page 268 and 269:
Seed Money Fund— Physics Division
Page 270 and 271:
Seed Money Fund— Physics Division
Page 272 and 273:
Seed Money Fund— Research Acceler
Page 275 and 276:
Laboratory-Wide Fellowships— Wein
Page 277 and 278:
Page 279 and 280:
Page 281:
Page 284 and 285:
Laboratory-Wide Fellowships— Wign
Page 286 and 287:
Laboratory-Wide Fellowships— Wign
Page 288 and 289:
Index of Project Contributors Coope
Page 290 and 291:
Index of Project Contributors Mille
Page 292 and 293:
Index of Project Contributors Yang,
Page 294:
Index of Project Numbers 05501 ....
show all

FY2010 - Oak Ridge National Laboratory

You also want an ePaper? Increase the reach of your titles

Delete template?

Save as template?