[CP2K-user] [CP2K:15171] Re: Does CP2K allow a multi-GPU run?

[Lenard Carroll]

This is what my PBS file looks like:

#!/bin/bash
#PBS -P <PROJECT>
#PBS -N <JOBNAME>
#PBS -l select=1:ncpus=40:ngpus=4
#PBS -l walltime=08:00:00
#PBS -q gpu_4
#PBS -m be
#PBS -M none

module purge
module load chpc/cp2k/8.1.0/cuda10.1/openmpi-4.0.0/gcc-7.3.0
source $SETUP
cd $PBS_O_WORKDIR

cp2k.psmp -i gold.inp -o gold_pbc.out
~
                                             ~


On Wed, Apr 21, 2021 at 9:22 AM Alfio Lazzaro <alfio.... at gmail.com>
wrote:

> 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
> scritto:
>
>> 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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