Advanced Research Computing @ Cardiff

Accelerating HPC applications.

While accelerators look like a good idea to add both space and power low-budget processing units to HPC systems, it is foreseen that their integration will require some adjustments so they are made usable to every scientific user:

• development kits have to improve;
• resource management may not handle their peculiar properties;
• most of all, wild parallelism proposed require new algorithms and thoughts. 

Closing up with just announced and future systems aims at opening to further discussions and moving the subject to new scales.

ClearSpeed Acceleration Technology for HPC: From Theory to Practice. 

With the advent of accelerators designed specifically for speeding up 64-bit floating point scientific computing codes, whole new classes of applications can now beneit from the greater performance and increased compute density offered by these solutions. In this presentation we will describe ClearSpeed's accelerator architecture, programming model and product family. In addition we will review the results of three different application ports: one port by ClearSpeed and two by our users.

These application ports will cover:

1.  The port of the Density Functional Theory component of the Molpro Quantum Chemistry code by Dr. Fred Manby's team;
2.  The port of the BUDE protein-ligand docking code by Dr. Richard Sessions' team;
3.  The port of the AMBER molecular dynamics code by ClearSpeed staff.

The description of the Molpro port will be presented by the developer who has been porting the code, Philip Brown from Bristol University.