<div><br></div><div>"SIGSEGV: Segmentation fault - invalid memory reference" can be caused by insufficient stack size.</div><div>The stack size of the binary was set to 4 MB as far as I remember.</div><div>This may be insufficient depending on the type of calculation.</div><div><br></div><div>This type of the error can be caused by various reasons in general.</div><div>I can't tell you the exact reason for the error from the provided information.</div><div><br></div><div>When I ran, the calculation was a littele more proceeded than your result.</div><div>(I stopped halfway because of time constraints)</div><div><br></div><div>-------------------------------------------------------------------</div><div><br></div><div><div> DBCSR| CPU Multiplication driver BLAS</div><div> DBCSR| Multrec recursion limit 512</div><div> DBCSR| Multiplication stack size 1000</div><div> DBCSR| Maximum elements for images UNLIMITED</div><div> DBCSR| Multiplicative factor virtual images 1</div><div> DBCSR| Use multiplication densification T</div><div> DBCSR| Multiplication size stacks 3</div><div> DBCSR| Use memory pool for CPU allocation F</div><div> DBCSR| OMP: Current number of threads 6</div><div> DBCSR| OMP: Max number of threads 6</div><div> DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00</div><div><br></div><div><br></div><div> **** **** ****** ** PROGRAM STARTED AT 2021-07-22 20:03:03.955</div><div> ***** ** *** *** ** PROGRAM STARTED ON DESKTOP-2FK7NUA</div><div> ** **** ****** PROGRAM STARTED BY brhr</div><div> ***** ** ** ** ** PROGRAM PROCESS ID 134</div><div> **** ** ******* ** PROGRAM STARTED IN /</div><div><br></div><div> CP2K| version string: CP2K version 8.1</div><div> CP2K| source code revision number: git:0b61f2f</div><div> CP2K| cp2kflags: omp libint fftw3 libxc pexsi quip spglib sirius libvori libbqb</div><div> CP2K| is freely available from https://www.cp2k.org/</div><div> CP2K| Program compiled at 08 Feb 2021 19:45:34</div><div> CP2K| Program compiled on Lenovo-PC</div><div> CP2K| Program compiled for Cygwin-i686-gfortran-FFTW3-LIBINT2-SIRIUS-PEXSI</div><div> CP2K| Data directory path /home/user/cp2k-8.1/data</div><div> CP2K| Input file name CP2K_diamond_2x2_DZVP-MOLOPT.inp</div><div><br></div><div> GLOBAL| Force Environment number 1</div><div> GLOBAL| Basis set file name BASIS_MOLOPT</div><div> GLOBAL| Potential file name GTH_POTENTIALS</div><div> GLOBAL| MM Potential file name MM_POTENTIAL</div><div> GLOBAL| Coordinate file name __STD_INPUT__</div><div> GLOBAL| Method name CP2K</div><div> GLOBAL| Project name diamond</div><div> GLOBAL| Preferred FFT library FFTW3</div><div> GLOBAL| Preferred diagonalization lib. SL</div><div> GLOBAL| Run type ENERGY</div><div> GLOBAL| All-to-all communication in single precision F</div><div> GLOBAL| FFTs using library dependent lengths F</div><div> GLOBAL| Global print level LOW</div><div> GLOBAL| MPI I/O enabled T</div><div> GLOBAL| Total number of message passing processes 1</div><div> GLOBAL| Number of threads for this process 6</div><div> GLOBAL| This output is from process 0</div><div> GLOBAL| CPU model name Intel(R) Core(TM) i5-9400 CPU @ 2.90GHz</div><div><br></div><div> MEMORY| system memory details [Kb]</div><div> MEMORY| rank 0 min max average</div><div> MEMORY| MemTotal 8284068 8284068 8284068 8284068</div><div> MEMORY| MemFree 3546204 3546204 3546204 3546204</div><div> MEMORY| Buffers 0 0 0 0</div><div> MEMORY| Cached 0 0 0 0</div><div> MEMORY| Slab 0 0 0 0</div><div> MEMORY| SReclaimable 0 0 0 0</div><div> MEMORY| MemLikelyFree 3546204 3546204 3546204 3546204</div><div><br></div><div><br></div><div> GENERATE| Preliminary Number of Bonds generated: 0</div><div> GENERATE| Achieved consistency in connectivity generation.</div><div><br></div><div> *******************************************************************************</div><div> *******************************************************************************</div><div> ** **</div><div> ** ##### ## ## **</div><div> ** ## ## ## ## ## **</div><div> ** ## ## ## ###### **</div><div> ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **</div><div> ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **</div><div> ** ## ## ## ## ## ## ## #### ### ## ###### ###### **</div><div> ** ## ### ## ## ## ## ## ## ## ## ## ## **</div><div> ** ####### ##### ## ##### ## ## #### ## ##### ## **</div><div> ** ## ## **</div><div> ** **</div><div> ** ... make the atoms dance **</div><div> ** **</div><div> ** Copyright (C) by CP2K developers group (2000 - 2020) **</div><div> ** J. Chem. Phys. 152, 194103 (2020) **</div><div> ** **</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> TOTAL NUMBERS AND MAXIMUM NUMBERS</div><div><br></div><div> Total number of - Atomic kinds: 1</div><div> - Atoms: 64</div><div> - Shell sets: 64</div><div> - Shells: 320</div><div> - Primitive Cartesian functions: 448</div><div> - Cartesian basis functions: 896</div><div> - Spherical basis functions: 832</div><div><br></div><div> Maximum angular momentum of- Orbital basis functions: 2</div><div> - Local part of the GTH pseudopotential: 2</div><div> - Non-local part of the GTH pseudopotential: 0</div><div><br></div><div><br></div><div> SCF PARAMETERS Density guess: ATOMIC</div><div> --------------------------------------------------------</div><div> max_scf: 100</div><div> max_scf_history: 0</div><div> max_diis: 4</div><div> --------------------------------------------------------</div><div> eps_scf: 1.00E-05</div><div> eps_scf_history: 0.00E+00</div><div> eps_diis: 1.00E-01</div><div> eps_eigval: 1.00E-05</div><div> --------------------------------------------------------</div><div> level_shift [a.u.]: 0.00</div><div> --------------------------------------------------------</div><div> Mixing method: DIRECT_P_MIXING</div><div> --------------------------------------------------------</div><div> No outer SCF</div><div><br></div><div> Number of electrons: 256</div><div> Number of occupied orbitals: 128</div><div> Number of molecular orbitals: 128</div><div><br></div><div> Number of orbital functions: 832</div><div> Number of independent orbital functions: 832</div><div><br></div><div> Extrapolation method: initial_guess</div><div><br></div><div><br></div><div> SCF WAVEFUNCTION OPTIMIZATION</div><div><br></div><div> Step Update method Time Convergence Total energy Change</div><div> ------------------------------------------------------------------------------</div><div>---abort by Ctrl+C</div></div><div><br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><br><br></blockquote></div>