[CP2K-user] [CP2K:21599] Many jobs with same .in and CPU requirements, only one fails due to error
Krack Matthias
matthias.krack at psi.ch
Mon Jun 30 08:40:15 UTC 2025
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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Michela Benazzi <bnzmichela at gmail.com>
Date: Friday, 27 June 2025 at 18:47
To: cp2k <cp2k 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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