[CP2K-user] [CP2K:19392] Help with running cp2k in parallel with Slurm

[Krack Matthias]

Hi Ava

Thanks for testing. Indeed, the .sif file does not seem to work with the host MPI properly. These .sif files were directly built with apptainer. This was a test and we will not provide such containers in the future any longer. Instead, I suggest the download of a cp2k production docker container. Could you test such a docker container with apptainer? You can download it with the command
apptainer pull docker://mkrack/cp2k:2023.2_mpich_generic_psmp
or
apptainer pull docker://mkrack/cp2k:2023.2_openmpi_generic_psmp
depending on your host MPI version.
A list of the available docker containers can be found here<https://hub.docker.com/repository/docker/mkrack/cp2k/tags?page=1&ordering=last_updated>.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Ava Rajh <ava.rajh at gmail.com>
Date: Thursday, 19 October 2023 at 12:17
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:19391] Help with running cp2k in parallel with Slurm

Sorry for the confusion, I read the output wrong,
and if I put the ntasks in the header of the batch file I get the same result as running just with srun, so the number of tasks determines the number of programs running with one MPI rank each.

On Thursday, October 19, 2023 at 10:20:39 AM UTC+2 Ava Rajh wrote:

Hi Matthias,

Thank you for the reply

I tried both, first just with the srun command and as part of the #SBATCH file.
If I run the "srun" command and specify the number of tasks I get the before mentioned multiple copies of the same program with 1 MPI rank each. The same happens if I run the command outside the container without the srun and specify the number of tasks with just: mpiexec -n 4

and if I put the ntasks in the header of the batch file, then I just get one copy of the program with 1 MPI rank, no matter how many -ntasks are defined.

Any idea about how to start my calculation would be very helpful, thank you.
kind regards, Ava


On Wednesday, October 18, 2023 at 7:21:22 PM UTC+2 Krack Matthias wrote:
Hi Ava

Do you run the “srun” command as part of a SLURM batch job file with a #SBATCH header section or interactively?
Your guess is right, the –ntasks flag defines the number of MPI ranks.

Best

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Ava Rajh <ava.... at gmail.com>
Date: Wednesday, 18 October 2023 at 14:17
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:19379] Help with running cp2k in parallel with Slurm
Dear all,

I am trying to run cp2k on our HPC cluster and I am new in doing any kind of parallel computing and work on a cluster, so I would appreciate if some help and I apologize if I am missing something obvious.
I am trying to use Cp2k in combination with apptainer  and I followed instructions at https://github.com/cp2k/cp2k/tree/master/tools/apptainer

I have a .sif file in my work directory and if I work within it (Running MPI within the container), everything works perfectly and I can set the number of MPI threads.

But when trying to run it through slurm, I can't seem to be able to set the number of MPI processes per node. If i start a command like:
srun --ntasks=2 apptainer run -B $PWD cp2k-2023.2_mpich_generic_psmp.sif cp2k -i H2O-32.in
it just starts 2 instances of the program that run at the same time, and for each, the total number of message passing processes is 1. I am able to set and change the number of OpenMP threads though.
So my question would be first, am I wrongly assuming that --ntasks X should correspond to the number of MPI threads? And if I am, how would I set it.

Please let me know if I need to provide any more information to diagnose the issue.
Thank you very much for the help and kind regards,
Ava Rajh
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