Many jobs with same .in and CPU requirements, only one fails due to error

[Michela Benazzi]

Hello CP2K community!

I am getting the error described here 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

[Krack Matthias]

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

 

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[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