Martyn F. Guest

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Hybrid programming, whereby shared memory and message passing programming techniques are combined within a single parallel application, has often been discussed as a method for increasing code performance on clusters of symmetric multiprocessors (SMPs). This paper examines whether the hybrid model brings any performance benefits for clusters based on(More)
The approach used to calculate the two-electron integral by many electronic structure packages including generalized atomic and molecular electronic structure system-UK has been designed for CPU-based compute units. We redesigned the two-electron compute algorithm for acceleration on a graphical processing unit (GPU). We report the acceleration strategy and(More)
— This paper describes an automated approach to handling Big Data workloads on HPC systems. We describe a solution that dynamically creates a unified cluster based on YARN in an HPC Environment, without the need to configure and allocate a dedicated Hadoop cluster. The end user can choose to write the solution in any combination of supported frameworks, a(More)