Meeting: Background and Scope
Meeting Details
NWChem Meeting on Science Driven Petascale Computing and Capability Development at EMSL
- January 25-26, 2007
- W.R. Wiley Environmental Molecular Sciences Laboratory
- Richland, WA
With the emergence of petascale computing platforms computational chemistry is on the verge of entering a new era of modeling. These petascale resources will enable researchers to tackle scientific problems that larger and more realistic than ever before, to include more of the complex dynamical behavior of nature, and to start asking new and different scientific questions.
Development of new methodologies and algorithmic approaches in computational chemistry and computer sciences will be needed to effectively use these next-generation petascale resources. This, combined with the need for new capabilities to answer new scientific questions establishes the need to develop a plan to ensure that NWChem, DOE's premier computational chemistry code, will continue to provide EMSL and its user community with the cutting-edge capabilities they need on next-generation platforms.
Scope of the Meeting
The meeting will facilitate the development of a long-term strategy for Environmental Molecular Sciences Laboratory's NWChem quantum chemistry software suite. The strategic plan will include the computational science and petascale development needs. It will highlight future computational chemistry scientific challenges within BER and BES that will drive new capability development (new methods deliver new science), and underline the importance to develop of new methodologies, mathematics, and computer science needed to enable NWChem to effectively utilize petascale computing platforms.
During the meeting the insights of meeting participants will be collected in written form and by taking notes during the discussions and panel sessions. This information will be collected and serve as the cornerstone for the development of NWChem's strategic plan. The meeting will include scientific leaders in key programs and science areas along with key computational chemistry methodology developers, computer scientists, and mathematicians. They will discuss the present and future research challenges in computational chemistry, and the associated computer science and mathematics.
NWChem Background
NWChem is part of the Molecular Science Software Suite (MS3), the most important software tool offered to the users of the Molecular Science Computing Facility (MSCF) Facility at EMSL. In addition, the software has been distributed to over 1600 sites worldwide. This comprehensive, integrated set of tools enables researchers to understand complex chemical systems at the molecular level. MS3 consists of the NWChem software, the workhorse for computational chemistry calculations, the Global Array Toolkit, which provides the framework for efficient parallel performance, and the Extensible Computational Chemistry Environment (Ecce), the graphical user interface that enables novice computational chemists to run and visualize NWChem calculations.
The Molecular Science Computing Facility (MSCF) is the Department of Energy's premier topical computing facility. Its mission is to advance fundamental knowledge of the physical, chemical, and biological processes important to DOE's environmental missions through a computational facility that provides expert staff, software and hardware. As a topical computing facility, software and hardware are developed and tuned to ensure fastest time to solution for simulations in support of EMSL's science focus areas.
