[CP2K-user] [CP2K-SIRIUS] Using SIRIUS library with CP2K

Yuvam Bhateja yuva... at gmail.com
Fri May 29 14:05:05 UTC 2020


Hey,
I want to use cp2k with SIRIUS to accelerate my calculation over GPU.
I am using K80 through Google colab for my calculations. I was successful
in running conventional cp2k compilation on colab.
Can someone help me setting Sirius library too?
And there are few info regarding parallelization which I didn't understand
like the use of -ndiag, I never used it.
And regarding some points stated in images I am attaching. I have big
system and want to accelerate as much as possible.
Can someone help me with this?
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