[CP2K-user] [CP2K:21604] Many jobs with same .in and CPU requirements, only one fails due to error

[Michela Benazzi]

Hello Dr. Krack,

thank you very much. I just noticed from the .err file that the issue was 
with my coordinate file. I had an extra empty line before the coordinates 
started. Thank you for your patience - I have not gotten that hint before, 
so I immediately thought it was causing the crash. Best,

Michela

On Monday, June 30, 2025 at 4:40:35 AM UTC-4 Krack Matthias wrote:

> Hi
>
>  
>
> That message is just a hint and not an error message. It should not cause 
> a crash of the job. There is most likely another problem causing the crash.
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Michela Benazzi <bnzmi... at gmail.com>
> *Date: *Friday, 27 June 2025 at 18:47
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:21597] Many jobs with same .in and CPU requirements, 
> only one fails due to error
>
> Hello CP2K community!
>
> I am getting the error described here 
> <https://www.cp2k.org/faq:hint_insufficiently_exploiting_cpu_extensions> for 
> only one of many simulations using the same CPU requirements:
>
> *** HINT in environment.F:920 :: The compiler target flags (generic) used 
> *** *** to build this binary cannot exploit all extensions of this CPU 
> model *** *** (x86_avx512). Consider compiler target flags as part of 
> FCFLAGS and *** *** CFLAGS (ARCH file). ***
>
>  
>
> I am not sure why one of my jobs is not running due to this error, while 
> my other jobs are smooth sailing. The input files are also identical except 
> for file names. The number and kinds of atoms are the same, but the xyz 
> configurations are different.
>
>  
>
> Any thoughts?
>
> Thank you!
>
> Here is the* sbatch file text:*
>
>
> #!/bin/bash
> #SBATCH -p short
> #SBATCH --mem=20G ##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=24:00:00
> #SBATCH -o %j.out
> #SBATCH -e %j.err
>  
> #set up the number of OpenMP threads:
>  export OMP_NUM_THREADS=8 ## 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/edge1.in
>
> apptainer run -B /projects:/projects 
> /shared/container_repository/cp2k/cp2k_2024.1_openmpi_generic_psmp.sif 
> mpirun -n 16 --oversubscribe cp2k.psmp -i $inputFile 
>
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