ISSUE 11 : AUGUST 2011 : WWW.ICHEC.IE
HPC comes to the desktop The advent of GPU (graphics processing unit) computing represents a major step change that has the potential to transform the way we do science. For instance, in drug design, the use of the GPU-enabled AMBER package, which is one of the most widely used codes for simulating the behaviour of biomolecules, has reduced what were traditionally months-long calculations to just a few days. This in turn has considerably shortened the time-to-solution and the overall workflow of theory, computer experiment, and subsequent analysis, and provided significantly more time for reseachers to progress the development of their research ideas. As GPU technology becomes cheaper, faster and more accessible, ICHEC is well positioned to accelerate the transfer of these benefits to Irish researchers, students and businesses. In the past two years, ICHEC has established itself as a research and education leader, both in Ireland and internationally, in the rapidly evolving technology of GPU-based high-performance computing. After being awarded the status of CUDA Research Centre by NVIDIA a year ago (one of only seven in the world at that time), ICHEC has since been designated an enabling partner by NVIDIA for its continued contributions to this technology, which is being deployed in both academic and industry settings. Find out in our focus article (page 4) how your research could benefit from the GPU revolution.
Training update ICHEC has officially engaged in formal academic teaching, where it will provide four accredited modules within the structured PhD programme in physics at NUI Galway. These modules (five ECTS credits each) range in scope from scientific programming, software design and carpentry, and HPC and parallel programming, to GPU computing. It is anticipated that they will also be made
ICHEC’s Ivan Girotto upgrades his desktop to TFlops. available to other structured graduate programmes involving different thirdlevel institutions. Apart from academic accreditation, ICHEC has also gained industry recognition for its professional training services on GPU computing. Our ‘Introduction to CUDA’ course has been officially approved by NVIDIA, and is taught by ICHEC instructors who have been certified as ‘CUDA Certified Programmers’. This three-day course is available as an on-demand service for both our commercial and academic clients.
Coming soon: GPGPU National Service We are delighted to announce the opening of the National GPU Computing Service this autumn. As explained in our focus article on page 4, programming environments for GPU computing have matured to the point where porting user codes is now within reach of experienced programmers, and the number of community applications that have been successfully accelerated includes many popular packages of interest to the Irish research community, with many more underway.
ICHEC is currently in the process of procuring the latest high performance GPU-based hardware, which will support this new service to be made available for the first time to the whole Irish computational research community. It is anticipated that the service will be launched in October of this year and will make use of the existing Stoney cluster as a host platform. Its overall performance should exceed significantly that of the recently decommissioned national capability computing facility (Schrödinger).
ICHEC@ ISC’11
GPGPU computing
Controlled molecular motion
3
4
6
Cloud solutions
8