Issue with running CP2K on multi-GPU node

[Abhishek Bagusetty]

Hi Developers,

The cluster we use have a 4 on-node GPUs. It is apparent that the GPU-IDs 
are tagged as 0,1,2,3 and when GPU_ID 0 is being used by some-other 
application, CP2K reports in the output that *CUDA Error: all CUDA-capable 
devices are busy or unavailable*. It looks like the deviceIndex is 
defaulted to 0 for the CUDA APIs.

Is there a way to specify a specific GPU-ID, so that memory management 
and/or kernel computations are performed with respect to that particular 
device ID ?

Thanks,
Abhishek 

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Abhishek Bagusetty
PhD Student, Computational Modeling & Simulation
Center for Simulation and Modeling
Department of Chemical & Petroleum Engineering
University of Pittsburgh
Pittsburgh, PA - 15261
Office : 920 Benedum Hall
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