[CP2K-user] [CP2K:15190] Re: Does CP2K allow a multi-GPU run?

[Alfio Lazzaro]

Wait, I see you have 32 threads in total, so need to have 32/4 = 8 threads.
Please change

export OMP_NUM_THREADS=8

Il giorno giovedì 22 aprile 2021 alle 13:27:59 UTC+2 ASSIDUO Network ha 
scritto:

> Shall do. I already set it up, but it's in a long queue.
>
> On Thu, Apr 22, 2021 at 1:22 PM Alfio Lazzaro <al... at gmail.com> wrote:
>
>> Could you try what I suggested:
>>
>> export OMP_NUM_THREADS=10
>> mpirun -np 4 ./cp2k.psmp -i gold.inp -o gold_pbc.out
>>
>> Please check the corresponding log.
>>
>> As I said above, you need an MPI rank per GPU and you told us that you 
>> have 4 GPUs, so you need 4 ranks (or multiple). With 10 you get unbalance.
>>
>>
>> Il giorno giovedì 22 aprile 2021 alle 10:17:27 UTC+2 ASSIDUO Network ha 
>> scritto:
>>
>>> 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 <len... 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 <al... 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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>>
>
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