<div dir="ltr"><div>Hi Matthias.</div><div>Thank you for your fast answer.</div><div>See the attached file with my ulimit-setups (and more). It's unlimited (IMO).</div><div><br></div><div><br></div><br>Am Dienstag, 15. September 2020 08:49:38 UTC+2 schrieb Rainer Rutka:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><pre>Hi.
My name is Rainer. I am a cluster admin at the
University of Konstanz/Germany.

Last week i got the order to build cp2k for our
Chemical Cluster Justus. Compillation was fine,
I got no errors in the build process.

Unfortunately the tests are not running. I get


These are the modules i load:

# Load required modules for build process
module load compiler/intel/19.1
module load compiler/gnu/system
module load mpi/openmpi
module load numlib/mkl
module load devel/cmake

Toolchain options i used:

# ./install_cp2k_toolchain.sh \
  --math-mode=openblas \
  --with-sirius=no \
  --mpi-mode=openmpi \
  --with-cmake=system \
  --with-mpich=no \
  --with-libxc=install \
  --libint-lmax=6 \
  --with-fftw=install \
  --with-openblas=install \
  --with-scalapack=install \
  --with-reflapack=no \
  --with-mkl=no \
  --with-libxsmm=install \
  --with-elpa=no \
  --with-superlu=install \
  --with-quip=install \
  --with-plumed=install \
  --with-gsl=install \
  --with-libvdwxc=install \
  --with-spglib=install \
  --with-hdf5=install
#

cp2k.out with error (excerpt):

Total Electron Density at R=0:
0.000068
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)
Scaling factor
                           32                31.944
   1.002


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy
  Change

------------------------------<wbr>------------------------------<wbr>------------------

Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.

[...]

Slurm parameter in submit-script:

#SBATCH --nodes=8
#SBATCH --tasks-per-node=32
#SBATCH --mem-per-cpu=2000M

echo "### Set some cp2k envs ..."
export HWLOC_HIDE_ERRORS=1 #
<a href="https://www.open-mpi.org/projects/hwloc/doc/v2.0.2/a00326.php" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.open-mpi.org%2Fprojects%2Fhwloc%2Fdoc%2Fv2.0.2%2Fa00326.php\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE07axL5IuuRMsIJBU8JO0eA-zInw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.open-mpi.org%2Fprojects%2Fhwloc%2Fdoc%2Fv2.0.2%2Fa00326.php\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE07axL5IuuRMsIJBU8JO0eA-zInw';return true;">https://www.open-mpi.org/<wbr>projects/hwloc/doc/v2.0.2/<wbr>a00326.php</a>
export COSMA_CPU_MAX_MEMORY=64000
# HWLOC_COMPONENTS=x86

echo "### Running application ..."
srun cp2k.psmp -i ${TMP_WORK_DIR}/${INPUT} > cp2k7_1.out 2>&1

[...]

Attachments:

cp2k7_1.out : CP2K Output with error
bwforcluster-cp2k-example.<wbr>sbatch : Slurm submit script
argon-vdW-DF-optPBE.inp


I would appreciate help very much!

Thanx in advance.

Rainer

<div>-- 
Rainer Rutka
Universität Konstanz
Kommunikations-, Informations-, Medienzentrum (KIM)
 * Abteilung IT-Dienste Forschung und Lehre
 * Wissenschaftliches Rechnen/bwHPC-S5
 * KIM Ausbildung
78457 Konstanz
+49 7531 88 54 13, Raum: B 803
</div></pre></div></blockquote></div>