[CP2K-user] [CP2K:18833] Dipole moment segmentation fault

[Krack Matthias]

Hi Vladislav

Segmentation faults are often caused by an insufficient stack size. Try to set (assuming bash) “ulimit -s unlimited” and “export OMP_STACKSIZE=16M” before launching the cp2k run.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Vladislav Sláma <slamavl at gmail.com>
Date: Tuesday, 23 May 2023 at 18:36
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18833] Dipole moment segmentation fault

Dear all,

I’m trying to simulate optical spectra and plasmon resonance for different gold cluster sizes. In order to do that, I’m employing real time propagation after initial delta-pulse kick. For the smaller particle sizes (up to ~114 atoms) everything works well and I get reasonable spectra. However for the larger nanoparticle (178 atoms) I’m getting segmentation fault due to the calculation of the dipole moments. When I do not compute and print dipole moments, the real time propagation goes well without any problem. Could you please suggest me how to compute the dipole moment during the real time propagation to avoid this problem?



Thank you. Best wishes,

Vladislav
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