[CP2K-user] [CP2K:21678] Implementation Suggestion: job not running due to some SLURM parameters

[Krack Matthias]

Hi Michela

Although the downloadable CP2K containers (apptainers) may work on many systems, this is not the case for all cluster systems given the large variety of cluster and slurm configurations.

Could you run successfully the apptainer self test? E.g. with
“apptainer run -B /projects:/projects /shared/container_repository/cp2k/cp2k_2024.1_openmpi_generic_psmp.sif run_tests”

If that test does not work, the container is not suited for your cluster system and you should try to build a CP2K binary from scratch using the appropriate compiler and MPI modules installed on your cluster system. I recommend to ask one of the sysadmins for assistance to perform that task.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Michela Benazzi <bnzmichela at gmail.com>
Date: Monday, 21 July 2025 at 19:56
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:21677] Implementation Suggestion: job not running due to some SLURM parameters
Hello Dr. Krack and CP2K community,

I hope you are doing well! I have two additional questions after my jobs failed without trace again - SLURM exit code 15, which is supposedly on the side of the software/app being used.

My improvements: I have added TRACE T under &GLOBAL, and have fixed my bash script settings (I was not requesting enough time and memory). I am seeing a positive improvement there.

I wish I could troubleshoot, but because my jobs failed immediately upon starting without leaving trace, there's no .err files to refer to. Can I please get some assistance? I am not attaching any more input files because multiple jobs have failed, so I do not think that is the issue. Find my slurm script for reference below my signature.

Thank you,

Michela

#!/bin/bash
#SBATCH -p short
#SBATCH --mem=36G ##memory per task
#SBATCH --job-name=en1
#SBATCH --ntasks=8
#SBATCH --cpus-per-task=7
#SBATCH -N 1 ## containers can only run on one node, and c*n = 56 or 128 (intel nodes top out at 56 cores, zen2 at 128)
#SBATCH --constraint=ib
#SBATCH --time=42:00:00
#SBATCH -o %j.out
#SBATCH -e %j.err

#set up the number of OpenMP threads:
 export OMP_NUM_THREADS=7 ## should be the same as cpus-per-task

#The setup_new file contains all the instructions for setting up the correct environment before the user can compile and/or run CP2K:

export PATH=$PATH:/shared/centos7/cp2k/cp2k-6.1.0/data
dir=/home/benazzi.m/BHT/
inputFile=$dir/120h_bulk-1.restart

apptainer run -B /projects:/projects /shared/container_repository/cp2k/cp2k_2024.1_openmpi_generic_psmp.sif mpirun -n 8 --oversubscribe cp2k.psmp -i $inputFile
On Wednesday, July 16, 2025 at 4:30:02 PM UTC-4 Michela Benazzi wrote:
Thank you Dr. Krack,

I will give it a try!

Michela

On Wednesday, July 16, 2025 at 12:01:08 PM UTC-4 Krack Matthias wrote:
Hi Michela

You can try to activate the TRACE input key<https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#CP2K_INPUT.GLOBAL.TRACE> in the &GLOBAL section (or TRACE_MASTER if the output becomes messy because of the large number of MPI ranks).

HTH

Matthias


From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Michela Benazzi <bnzmi... at gmail.com>
Date: Wednesday, 16 July 2025 at 17:31
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:21665] Implementation Suggestion: job not running due to some SLURM parameters
Good morning,

I have recently noticed that I was not allocating nearly enough memory for my jobs - (25 GB allocated, 32 GB were actually being used).

Those jobs failed without any trace - no output, restart, log, error files at all.

Is there any way (or any way to implement it if that does not exist yet) to add a feature where:

1. The job outputs information until memory capacity is failed
2. There is an error message explaining the cause in the .out or .err files

Thank you!

Michela
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