Sep 2011
Vvidget Builder beta for Lion
24/09/11 16:46 Filed in: data analysis
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
https://ktn.innovateuk.org/web/mathsktn/articles/-/blogs/the-gpu-computing-revolution
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)
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
https://ktn.innovateuk.org/web/mathsktn/articles/-/blogs/the-gpu-computing-revolution
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)
Chemical Fingerprints
22/09/11 20:01 Filed in: cheminfomatics
chemfp is a free set of command-line tools, and the underlying Python software library, for generating cheminformatics fingerprint files and searching them based on Tanimoto similarity. Read More...
AppleScriptObjC Explorer 2.1 released
22/09/11 07:24 Filed in: Applescript
FieldTemplater released on the Mac
17/09/11 08:56 Filed in: computational chemistry
WebMO version 12 released
06/09/11 08:38 Filed in: computational chemistry
Mac share continues to rise.
01/09/11 08:10 Filed in: Marketshare