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

[Lenard Carroll]

Correction, he told me to use:

mpirun -np 10 cp2k.psmp -i gold.inp -o gold_pbc.out

but it didn't run correctly.

On Thu, Apr 22, 2021 at 9:51 AM Lenard Carroll <lenardc... at gmail.com>
wrote:

> He suggested I try out:
> mpirun -n 10 cp2k.psmp -i gold.inp -o gold_pbc.out
>
> as he is hoping that will cause the 1 GPU to use 10 CPUs over the selected
> 4 GPUs.
>
>
> 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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>
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