<div>Hi Matthias.</div><div>I changed the value from 200000 to unlimited.</div><div>Unfortunately no change. I still get the same error.</div><div>:-( </div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">Matthias Krack schrieb am Dienstag, 15. September 2020 um 09:27:35 UTC+2: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="EN-US" link="blue" vlink="purple"> <div> Hi Rainer Your stack size is 200000 which is most likely not large enough. Try unlimited or millions. HTH Matthias From: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> On Behalf Of Rainer Rutka</div></div><div lang="EN-US" link="blue" vlink="purple"><div> Sent: Dienstag, 15. September 2020 09:20 To: cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> </div></div><div lang="EN-US" link="blue" vlink="purple"><div>Subject: [CP2K:13879] Re: cp2k invalid memory reference in SCF wavefunction optimization</div></div><div lang="EN-US" link="blue" vlink="purple"><div> <div> <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> </div> <div> </div> Am Dienstag, 15. September 2020 08:49:38 UTC+2 schrieb Rainer Rutka: <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <pre>Hi.</pre> <pre>My name is Rainer. I am a cluster admin at the</pre> <pre>University of Konstanz/Germany.</pre> <pre> </pre> <pre>Last week i got the order to build cp2k for our</pre> <pre>Chemical Cluster Justus. Compillation was fine,</pre> <pre>I got no errors in the build process.</pre> <pre> </pre> <pre>Unfortunately the tests are not running. I get</pre> <pre> </pre> <pre> </pre> <pre>These are the modules i load:</pre> <pre> </pre> <pre># Load required modules for build process</pre> <pre>module load compiler/intel/19.1</pre> <pre>module load compiler/gnu/system</pre> <pre>module load mpi/openmpi</pre> <pre>module load numlib/mkl</pre> <pre>module load devel/cmake</pre> <pre> </pre> <pre>Toolchain options i used:</pre> <pre> </pre> <pre># ./install_cp2k_toolchain.sh \</pre> <pre> --math-mode=openblas \</pre> <pre> --with-sirius=no \</pre> <pre> --mpi-mode=openmpi \</pre> <pre> --with-cmake=system \</pre> <pre> --with-mpich=no \</pre> <pre> --with-libxc=install \</pre> <pre> --libint-lmax=6 \</pre> <pre> --with-fftw=install \</pre> <pre> --with-openblas=install \</pre> <pre> --with-scalapack=install \</pre> <pre> --with-reflapack=no \</pre> <pre> --with-mkl=no \</pre> <pre> --with-libxsmm=install \</pre> <pre> --with-elpa=no \</pre> <pre> --with-superlu=install \</pre> <pre> --with-quip=install \</pre> <pre> --with-plumed=install \</pre> <pre> --with-gsl=install \</pre> <pre> --with-libvdwxc=install \</pre> <pre> --with-spglib=install \</pre> <pre> --with-hdf5=install</pre> <pre>#</pre> <pre> </pre> <pre>cp2k.out with error (excerpt):</pre> <pre> </pre> <pre>Total Electron Density at R=0:</pre> <pre>0.000068</pre> <pre> Re-scaling the density matrix to get the right number of electrons</pre> <pre> # Electrons Trace(P)</pre> <pre>Scaling factor</pre> <pre> 32 31.944</pre> <pre> 1.002</pre> <pre> </pre> <pre> </pre> <pre> SCF WAVEFUNCTION OPTIMIZATION</pre> <pre> </pre> <pre> Step Update method Time Convergence Total energy</pre> <pre> Change</pre> <pre> </pre> <pre>------------------------------------------------------------------------------</pre> <pre> </pre> <pre>Program received signal SIGSEGV: Segmentation fault - invalid memory</pre> <pre>reference.</pre> <pre> </pre> <pre>Backtrace for this error:</pre> <pre> </pre> <pre>Program received signal SIGSEGV: Segmentation fault - invalid memory</pre> <pre>reference.</pre> <pre> </pre> <pre>[...]</pre> <pre> </pre> <pre>Slurm parameter in submit-script:</pre> <pre> </pre> <pre>#SBATCH --nodes=8</pre> <pre>#SBATCH --tasks-per-node=32</pre> <pre>#SBATCH --mem-per-cpu=2000M</pre> <pre> </pre> <pre>echo "### Set some cp2k envs ..."</pre> <pre>export HWLOC_HIDE_ERRORS=1 #</pre> <pre><a href="https://www.open-mpi.org/projects/hwloc/doc/v2.0.2/a00326.php" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://www.open-mpi.org/projects/hwloc/doc/v2.0.2/a00326.php&source=gmail&ust=1600242779957000&usg=AFQjCNEUB7yBkpgxmce7jrxN3e--hEUHHQ">https://www.open-mpi.org/projects/hwloc/doc/v2.0.2/a00326.php</a></pre> <pre>export COSMA_CPU_MAX_MEMORY=64000</pre> <pre># HWLOC_COMPONENTS=x86</pre> <pre> </pre> <pre>echo "### Running application ..."</pre> <pre>srun cp2k.psmp -i ${TMP_WORK_DIR}/${INPUT} > cp2k7_1.out 2>&1</pre> <pre> </pre> <pre>[...]</pre> <pre> </pre> <pre>Attachments:</pre> <pre> </pre> <pre>cp2k7_1.out : CP2K Output with error</pre> <pre>bwforcluster-cp2k-example.sbatch : Slurm submit script</pre> <pre>argon-vdW-DF-optPBE.inp</pre> <pre> </pre> <pre> </pre> <pre>I would appreciate help very much!</pre> <pre> </pre> <pre>Thanx in advance.</pre> <pre> </pre> <pre>Rainer</pre> <pre> </pre> <div> <pre>-- </pre> <pre>Rainer Rutka</pre> <pre>Universität Konstanz</pre> <pre>Kommunikations-, Informations-, Medienzentrum (KIM)</pre> <pre> * Abteilung IT-Dienste Forschung und Lehre</pre> <pre> * Wissenschaftliches Rechnen/bwHPC-S5</pre> <pre> * KIM Ausbildung</pre> <pre>78457 Konstanz</pre> <pre><a href="tel:+49%207531%20885413" value="+497531885413" target="_blank" rel="nofollow">+49 7531 88 54 13</a>, Raum: B 803</pre> </div> </div> </blockquote> </div> </div></div><div lang="EN-US" link="blue" vlink="purple"><div>-- </div></div><div lang="EN-US" link="blue" vlink="purple"><div> You received this message because you are subscribed to the Google Groups "cp2k" group. 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