Especially in the life-science and the health-care sectors the huge IT requirements are imminent due to the large and complex systems to be analysed and simulated. Grid infrastructures play here a rapidly increasing role for research, diagnostics, and treatment, since they provide the necessary large-scale resources efficiently. Whereas grids were first used for huge number crunching of trivially parallelizable problems, increasingly parallel high-performance computing is required. Here, we show for the prime example of molecular dynamic simulations how the presence of large grid clusters including very fast network interconnects within grid infrastructures allows now parallel high-performance grid computing efficiently and thus combines the benefits of dedicated super-computing centres and grid infrastructures. The demands for this service class are the highest since the user group has very heterogeneous requirements: i) two to many thousands of CPUs, ii) different memory architectures, iii) huge storage capabilities, and iv) fast communication via network interconnects, are all needed in different combinations and must be considered in a highly dedicated manner to reach highest performance efficiency. Beyond, advanced and dedicated i) interaction with users, ii) the management of jobs, iii) accounting, and iv) billing, not only combines classic with parallel high-performance grid usage, but more importantly is also able to increase the efficiency of IT resource providers. Consequently, the mere "yes-we- can" becomes a huge opportunity like e.g. the life-science and health-care sectors as well as grid infrastructures by reaching higher level of resource efficiency.

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Keywords High-performance parallel computing, NAMD, e-Human Grid Ecology, grid and GPU computing, molecular dynamics simulation
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Journal Studies in Health Technology and Informatics
Conference 8th HealthGrid Conference, HealthGrid 2010
Kepper, F.N, Ettig, R, Dickmann, F, Stehr, R, Grosveld, F.G, Wedemann, G, & Knoch, T.A. (2010). Parallel high-performance grid computing: Capabilities and opportunities of a novel demanding service and business class allowing highest resource efficiency. In Studies in Health Technology and Informatics (Vol. 159, pp. 264–271). doi:10.3233/978-1-60750-583-9-264