[CP2K-user] [CP2K:13879] Re: cp2k invalid memory reference in SCF wavefunction optimization

[Rainer Rutka]

Hi Matthias.
I changed the value from 200000 to unlimited.
Unfortunately no change. I still get the same error.
:-(

Matthias Krack schrieb am Dienstag, 15. September 2020 um 09:27:35 UTC+2:

> Hi Rainer
>
>  
>
> Your stack size is 200000 which is most likely not large enough. Try 
> unlimited or millions.
>
>  
>
> HTH
>
>  
>
> Matthias 
>
>  
>
> *From:* c... at googlegroups.com <c... at googlegroups.com> *On Behalf Of *Rainer 
> Rutka
>
>
> *Sent:* Dienstag, 15. September 2020 09:20
> *To:* cp2k <c... at googlegroups.com>
>
> *Subject:* [CP2K:13879] Re: cp2k invalid memory reference in SCF 
> wavefunction optimization
>
>  
>
> Hi Matthias.
>
> Thank you for your fast answer.
>
> See the attached file with my ulimit-setups (and more). It's unlimited 
> (IMO).
>
>  
>
>  
>
>
> Am Dienstag, 15. September 2020 08:49:38 UTC+2 schrieb 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 <+49%207531%20885413>, Raum: B 803
>
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