[CP2K-user] [CP2K:19138] CP2k QMMM GPU Accuracy

Sebastian Muraru sebmuraru at gmail.com
Tue Jul 25 10:35:49 UTC 2023


I have previously installed and used cp2k, including the cp2k-gromacs 
interface (for QM/MM) on an RTX A4000 GPU. I have since changed labs and 
there's a couple of workstations with GeForce  RTX 3090 and GeForce RTX 
2090 Ti.

Can or should one expect accuracy flaws if running calculations on the 

Sebastian Muraru

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