<div>Hello Dr. Krack and CP2K community,</div><div><br /></div><div>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.</div><div><br /></div><div></div><div>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.</div><div><br /></div><div>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.</div><div><br /></div><div>Thank you,</div><div><br /></div><div>Michela</div><div><br /></div><div>#!/bin/bash<br />#SBATCH -p short<br />#SBATCH --mem=36G ##memory per task<br />#SBATCH --job-name=en1<br />#SBATCH --ntasks=8<br />#SBATCH --cpus-per-task=7<br />#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)<br />#SBATCH --constraint=ib<br />#SBATCH --time=42:00:00<br />#SBATCH -o %j.out<br />#SBATCH -e %j.err<br /> <br />#set up the number of OpenMP threads:<br /> export OMP_NUM_THREADS=7 ## should be the same as cpus-per-task<br /> <br />#The setup_new file contains all the instructions for setting up the correct environment before the user can compile and/or run CP2K:<br /><br />export PATH=$PATH:/shared/centos7/cp2k/cp2k-6.1.0/data<br />dir=/home/benazzi.m/BHT/<br />inputFile=$dir/120h_bulk-1.restart<br /><br />apptainer run -B /projects:/projects /shared/container_repository/cp2k/cp2k_2024.1_openmpi_generic_psmp.sif mpirun -n 8 --oversubscribe cp2k.psmp -i $inputFile</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, July 16, 2025 at 4:30:02 PM UTC-4 Michela Benazzi wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Thank you Dr. Krack,</div><div><br></div><div>I will give it a try! <br><br>Michela</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, July 16, 2025 at 12:01:08 PM UTC-4 Krack Matthias wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;color:#212121">Hi Michela</span><span style="color:#212121"><u></u><u></u></span></p>
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<span lang="EN-US" style="font-size:11.0pt;color:#212121"> </span><span style="color:#212121"><u></u><u></u></span></p>
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<span lang="EN-US" style="font-size:11.0pt;color:#212121">You can try to activate the<span> </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#CP2K_INPUT.GLOBAL.TRACE" title="https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#CP2K_INPUT.GLOBAL.TRACE" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html%23CP2K_INPUT.GLOBAL.TRACE&source=gmail&ust=1753206257057000&usg=AOvVaw23xji2JINpR11gM2VPDHNE"><span style="color:purple">TRACE
input key</span></a><span> </span>in the &GLOBAL section (or TRACE_MASTER if the output becomes messy because of the large number of MPI ranks).</span><span style="color:#212121"><u></u><u></u></span></p>
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<span lang="EN-US" style="font-size:11.0pt;color:#212121"> </span><span style="color:#212121"><u></u><u></u></span></p>
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<span lang="EN-US" style="font-size:11.0pt;color:#212121">HTH</span><span style="color:#212121"><u></u><u></u></span></p>
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<span lang="EN-US" style="font-size:11.0pt;color:#212121"> </span><span style="color:#212121"><u></u><u></u></span></p>
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<span lang="EN-US" style="font-size:11.0pt;color:#212121">Matthias</span><span style="color:#212121"><u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt"><u></u> <u></u></span></p>
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<b><span style="color:black">From: </span></b><span style="color:black"><a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Michela Benazzi <<a rel="nofollow">bnzmi...@gmail.com</a>><br>
<b>Date: </b>Wednesday, 16 July 2025 at 17:31<br>
<b>To: </b>cp2k <<a rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:21665] Implementation Suggestion: job not running due to some SLURM parameters<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Good morning,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I have recently noticed that I was not allocating nearly enough memory for my jobs - (25 GB allocated, 32 GB were actually being used).<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Those jobs failed without any trace - no output, restart, log, error files at all.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Is there any way (or any way to implement it if that does not exist yet) to add a feature where:<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">1. The job outputs information until memory capacity is failed<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">2. There is an error message explaining the cause in the .out or .err files<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Thank you!<br>
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Michela<u></u><u></u></p>
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