[CP2K-user] [CP2K:19643] Optimization of an excited states using truncated hybrid functional for periodic system

[Jürg Hutter]

Hi

I run your input using the current CP2K Trunk version. The calculation
run without problems and converged in 4 steps.
I would suggest to update to at least the latest release version. If the
problem is still there, you need to look into the setup of your computer.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Raphaël Rullan <raphael.rullan at gmail.com>
Sent: Monday, December 4, 2023 11:06 AM
To: cp2k
Subject: [CP2K:19626] Optimization of an excited states using truncated hybrid functional for periodic system

Dear Developers and Users,
I would like to perform an excited-states geometry optimization for a periodic system using PBE0-TC. Before trying it on my system (which is quite big) I tried on benzene and it doesn't seem to work properly. I don't know if it's due to an error in my input or an issue in the implementation. Please find attach the input I used. When running this, my calculation stops after the calculation of the forces and I get this type of error (you can find the complete error message attached)   :

[s92node178:961338:0:961338] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x10)

BFD: BFD: DWARF error: section .debug_info is larger than its filesize! (0x484a7b vs 0x356260)

DWARF error: section .debug_info is larger than its filesize! (0x484a7b vs 0x356260)

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.


We assumed that it may be a memory issue so we tried to allocate 300Go for the calculation but it seems that it doesn't change anything. Do you have any idea/clue on what the problem is and how it can be fixed please ?

Thank you very much for your help.

 Best regards.

 Raphael

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