EARTH SCIENCES

Forge—a 153 teraflop supercomputer that combines both CPUs and general-purpose graphics-processing units (GPUs)—is now available at the National Center for Supercomputing Applications for use by scientists and engineers across the country.

Multiple scientific codes have been adapted for GPU computing, enabling a rapidly diversifying range of disciplinary research, including biomolecular simulations, lattice quantum chromodynamics, computational fluid dynamics, cryptography and molecular dynamics.

Seventy percent of the compute time Forge offers will be allocated through the National Science Foundation's Extreme Science and Engineering Discovery Environment (XSEDE) program. XSEDE, a cross-country partnership of nearly 20 institutions, is led by NCSA and provides digital resources, services, tools, and support to the nation's science and engineering research community. The remaining 30 percent of Forge's cycles will be allocated to NCSA's Private Sector Program and to faculty, staff, and students at the University of Illinois at Urbana-Champaign.

Forge joins an SGI system called Ember at the University of Illinois' National Petascale Computing Facility. Ember, which previously was allocated through the National Science Foundation's now-concluded TeraGrid program, will now be used by Illinois faculty, staff, and students, by NCSA's private sector partners, and by other researchers at the discretion of NCSA's leaders.

Scientific results achieved using Ember since it was installed in fall 2010 include:

• Donald Aue, a chemistry professor at the University of California, Santa Barbara, used Ember and NCSA's now retired Abe cluster to calculate structures and energies of organic and organometallic compounds that allow construction of reaction mechanism schemes that explain experimental results in the area of oxidations, epoxide ring openings, and organometallic reactions. Aue's results have been presented at the 2010 Reaction Mechanisms Conference and submitted to the Journal of the American Chemical Society.
• An Ohio University team led by Gerardine G. Botte used Ember to calculate binding energies, adsorbate geometry, spin density, and vibration frequencies for ammonia and intermediates adsorbed on platinum clusters. Results were presented at the 2010 Electrochemical Society Meeting and have been submitted to The Journal of Computational Chemistry.
• University of Illinois civil engineering professor Robert Dodds improved the performance of a 3D nonlinear fracture code, WARP3D, by integrating a highly scalable iterative solver package called hypre from Lawrence Livermore National Laboratory. This will enable Dodd and other researchers to run much larger fracture simulations of more than 1 million elements. Dodds used Ember to study hypre and other linear solvers, selecting the one that provided the best scalability.

For more information on Forge and Ember, seehttp://www.ncsa.illinois.edu/UserInfo/Resources/.