[CP2K-user] [CP2K:18835] Dipole moment segmentation fault

[Vladislav Sláma]

Dear Matthias*,*

Thank you for your suggestion. I was already using “ulimit -s unlimited”, 
but adding “export OMP_STACKSIZE=16M” didn’t help and I’m still getting the 
same segmentation fault. I’m including my submission script on CSCS cluster 
to provide all the settings for the cp2k run.


Best wishes,

Vladislav
Dne středa 24. května 2023 v 9:06:47 UTC+2 uživatel Krack Matthias napsal:

> 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: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Vladislav Sláma <sla... at gmail.com>
> *Date: *Tuesday, 23 May 2023 at 18:36
> *To: *cp2k <cp... 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
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/f1ad08c5-e388-4e1a-bbbc-fbd46e715bf6n%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/f1ad08c5-e388-4e1a-bbbc-fbd46e715bf6n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/28702a2a-4aee-472e-b616-6a748e291b8an%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230524/e24d6100/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: run.cp2k
Type: application/x-shellscript
Size: 551 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230524/e24d6100/attachment-0001.bin>