Martyn F. Guest

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Neither the Council nor the Laboratory accept any responsibility for loss or damage arising from the use of information contained in any of their reports or in any communication about their tests or investigations. Abstract This report will provide a brief introduction to Field Programmable Gate Arrays (FPGAs), the key reasons for their emergence into the(More)
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)
We discuss issues in developing scalable parallel algorithms and focus in particular on the distribution, as opposed to the replication, of key data structures. Replication of large data structures limits the maximum calculation size by imposing a low ratio of processors to memory. Only applications which distribute both data and computation across(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)
The aim of this project is to make it routine to obtain reliable information on protein structure using X-ray crystallography in a high-throughput mode by introducing easy access to all facilities together with automation where appropriate. This will allow the biologist to concentrate on the scientific questions rather than the technical details. The vast(More)