[CP2K-user] Does CP2K allow a multi-GPU run?

ASSIDUO Network lenardc... at gmail.com
Tue Apr 20 17:44:15 UTC 2021


I'm asking, since the administrator running my country's HPC is saying that 
although I'm requesting access to 4 GPUs, CP2K is only using 1. I checked 
the following output:
 DBCSR| ACC: Number of devices/node                                        
    4

And it shows that CP2K is picking up 4 GPUs.

On Tuesday, April 20, 2021 at 3:00:17 PM UTC+2 ASSIDUO Network wrote:

> I currently have access to 4 GPUs to run an AIMD simulation, but only one 
> of the GPUs are being used. Is there a way to use the other 3, and if so, 
> can you tell me how to set it up with a PBS job?

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