[CP2K-user] [CP2K:17211] What is the expected speedup by using GPU for CP2k

Yushui Tong yushuitong at gmail.com
Wed Jun 22 15:14:52 UTC 2022

I just found the NGC container for CP2k was released and tried to use it 
for a MD simulation at Nvidia DXG A100 system but did not find much speedup 
as expected. Is there any benchmark of the speedup by using CPUs compared 
to GPUs?


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