[CP2K-user] cp2k invalid memory reference in SCF wavefunction optimization

[Rainer Rutka]

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

------------------------------------------------------------------------------

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 #https://www.open-mpi.org/projects/hwloc/doc/v2.0.2/a00326.php
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.sbatch : Slurm submit script
argon-vdW-DF-optPBE.inp


I would appreciate help very much!

Thanx in advance.

Rainer

-- 
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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200914/715baa02/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: argon-vdW-DF-optPBE.inp
Type: chemical/x-gamess-input
Size: 712 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200914/715baa02/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: bwforcluster-cp2k-example.sbatch
Type: application/octet-stream
Size: 9219 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200914/715baa02/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k7_1.out
Type: application/octet-stream
Size: 589410 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200914/715baa02/attachment-0001.obj>