[CP2K-user] [CP2K:15183] Re: Does CP2K allow a multi-GPU run?

[Lenard Carroll]

It says the following for me:
 GLOBAL| Total number of message passing processes
   1
 GLOBAL| Number of threads for this process
   32

On Thu, Apr 22, 2021 at 9:48 AM Alfio Lazzaro <alfio.... at gmail.com>
wrote:

> Hi,
> Your command to run CP2K doesn't mention MPI (mpirun, mpiexc, ...). Are
> you running with multiple ranks?
>
> You can check those lines in the output:
>
>  GLOBAL| Total number of message passing processes
>     32
>  GLOBAL| Number of threads for this process
>     4
>
> And check your numbers.
> I can guess you have 1 rank and 40 threads.
> To use 4 GPUs you need 4 ranks (and less threads per rank), i.e. something
> like
>
> export OMP_NUM_THREADS=10
> mpiexec -n 4 ./cp2k.psmp -i gold.inp -o gold_pbc.out
>
> Please check with your sysadmin on how to run with multiple MPI ranks.
>
> Hope it helps.
>
> Alfio
>
>
>
> Il giorno mercoledì 21 aprile 2021 alle 09:26:53 UTC+2 ASSIDUO Network ha
> scritto:
>
>> 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 <al... 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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