[CP2K-user] [CP2K:21597] Many jobs with same .in and CPU requirements, only one fails due to error

Michela Benazzi bnzmichela at gmail.com
Fri Jun 27 16:47:31 UTC 2025


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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