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

Alfio Lazzaro alfio.... at gmail.com
Wed Apr 21 07:22:35 UTC 2021

The way to use 4 GPUs per node is to use 4 MPI ranks. How many ranks are 
you using?

Il giorno martedì 20 aprile 2021 alle 19:44:15 UTC+2 ASSIDUO Network ha 

> 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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