Porting CP2K input file to run on GPU

Abhishek Bagusetty abhishek... at gmail.com
Thu Sep 4 04:18:55 UTC 2014


I am new user to CP2K and as well as to MD. I am running a MD simulation 
for a charged system using DFT and would like to port the application to 
run on GPU, which is supported by CP2K. I was wondering what are the 
necessary changes required for the input file to get at least some areas of 
code to run on a GPU.

Any pointers regarding this is deeply appreciated and forgive my ignorance. 

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