[CP2K-user] [CP2K:21677] Implementation Suggestion: job not running due to some SLURM parameters

[Michela Benazzi]

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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>>
>

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