[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
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/9ccc001a-b163-43eb-b9b1-30f32e6c7226n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250627/4b3b2fe2/attachment.htm>
More information about the CP2K-user
mailing list