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Review of the CECAM Workshop on Many-Core Computing at Daresbury

From 10 to 12 September 2014, the workshop "Exploiting heterogeneous multi-core and many-core platforms for atomic and molecular simulations" was held at STFC Daresbury Laboratory in the UK. The workshop was organized together by the Jülich and UK Hartree CECAM nodes. The motivation for the workshop arose from Daresbury and Jülich Simulation Laboratories to account for the transition from homogeneous parallel clusters to heterogeneous architectures and to discuss experiences and recent developments in the user community. Members from JSC together with other participants from five countries presented in 16 talks their recent work and the progress of implementations and software design for heterogeneous computers. Introductory talks about new developments in processor architecture were given by experts from Intel and NVIDIA on the first day. Follow-up talks by practitioners then focused on experiences in porting, optimizing, and the performance of simulation codes and scheduling tools. New developments were seen in task-based hybrid programming models to facilitate exploitation of the potential of multi-core architectures. Contributions from participants were mainly focused on recent experiences with GPU accelerators and the Intel Xeon-Phi processor. Discussions were particularly fruitful between the scientific disciplines, including soft matter science, plasma physics, biophysics, engineering and material sciences, where similar methods are sometimes developed and applied in a different type of problem context. Since heterogeneous multi-core architectures are of high interest for JSC, the success of the event in terms of information exchange and networking within the user community has provided motivation to organize workshops with a similar focus in Jülich in future.
(Contact: Dr. Godehard Sutmann,