[CP2K:5925] Re: Performance Issue on GPU

Samuel Andermatt samuel.a... at student.ethz.ch
Tue Nov 18 07:22:31 UTC 2014

Yes, that is probably the file ( I am using the development version, 
therefore my path was slightly different).  You have to modify the version 
with GPU and then recompile it. These triples generate the code to multiply 
matrix blocks of a given size with each other. The sizes of the blocks are 
given by the basis set.
triples += combinations(16,22) means that the elements that correspond to 
the interaction between atoms with 16 and 22 basis functions (and 16 with 
16 and 22 with 22) are ported to the GPU.
The GPU is especially efficient with somewhat larger blocks (higher quality 
basis set).


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141117/9a9fd759/attachment.htm>

More information about the CP2K-user mailing list