he Numerical Algorithms Group (NAG) announces new HPC performance milestones, including up to four times better performance with multicore optimization for materials science and quantum Monte Carlo applications and reductions of up to 25 percent in runtimes with I/O tuning for an ocean modelling application. These are the early results of NAG’s distributed Computational Science and Engineering (dCSE) support program for HECToR (UK’s national supercomputing facility), which now consists of over 30 dedicated application optimization projects complementing the traditional HPC user support provided by NAG.

In the first project to complete, a key materials science code, CASTEP, used by academic researchers and industry was enhanced with band-parallelism to allow the code to scale to more than 1,000 cores. The speed of CASTEP on a fixed number of cores was also improved by up to four times on the original, representing a potential saving of around $3M of computing resources over the remainder of the HECToR service. The CASTEP project showed the collaborative nature of the dCSE program, with the University of York undertaking the core development (8 person months) in conjunction with NAG HPC staff and the Science and Technology Facilities Council.

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