> I've just seen a demo of the impact of running applications on the GPU and it > does seem for some operations you can get striking performance gains. Would > it be worth considering porting openbabel to OpenCL?
Much like muti-threading, it's not clear how some operations in Open Babel would work in OpenCL. For example, for file import/export, you're limited by disk speeds. (Indeed, I get much better performance keeping data in memory or on a very fast SSD drive.) That said, there are certain types of code which make clear sense as multi-threaded and/or OpenCL, for example the force fields and conformer generation code, or the charge assignment. There's actually a student in Ireland sponsored by Noel who's investigating this as we speak. (You may have seen some posts from Omar already.) Other performance improvements will come more from general algorithmic changes, e.g., not using SSSR so heavily, or reworking the Kekule assignment code. Hope that helps, -Geoff ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
