Macs in Chemistry

Insanely Great Science

OpenCL in scientific computing

I was at the Cresset UGM yesterday and saw an excellent talk by Simon McIntosh-Smith describing their work porting the docking software Bude (that was originally written in a mixture of Fortran and C++) over to OpenCL.

The performance gains were very impressive, what was equally striking was the efficiency gains as measured by electricity usage, it looks like several thousand pounds will be saved for every million compound docking run.

He also showed the portability of OpenCL code, allowing efficient use of both the GPU and CPU.

He has a report on “The GPU Computing Revolution” available online

If you would like to learn more Apple have a
OpenCL section in the Developer library, and Simon’s website is an invaluable resource, and there a couple of recommended books (links to Amazon)

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