[CP2K-user] [CP2K:19990] Re: Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

[Jürg Hutter]

Hi

your input runs on my system (48 cores, 256 GB memory).
The only change I did was to increase the truncation radius to 4 A.
I have some concerns on your system. It seems you have degenerate orbitals
and probably degenerate excited states. A geometry optimization might need
special care for these states.

regards
JH


________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Zac Smith <qingxinzhang6 at gmail.com>
Sent: Monday, March 4, 2024 4:02 AM
To: cp2k
Subject: [CP2K:19986] Re: Program received signal SIGSEGV: Segmentation fault - invalid memory reference.


Dear Frederick,
I've attached the input, output files for your reference. BN__PBE.wfn is a first guess to facilitate accelerated PBE0 calculations.


Have a good day
Zac
On Sunday, March 3, 2024 at 12:48:35 PM UTC-5 Frederick Stein wrote:
Dear Zac,
without providing your CP2K input file "BN.inp" and the respective output file (not the Slurm input/output files), we can only guess. Depending on the size of your system, you might be running out of memory in which case you need a larger number of compute nodes or less MPI ranks per node while increasing the number of OpenMP threads appropriately. It could also be a bug which we can only identify if you provide the CP2K input and output files.
Best,
Frederick

Zac Smith schrieb am Sonntag, 3. März 2024 um 06:06:08 UTC+1:
Dear CP2K Community.
I'm running a job to optimize the calculation of excited states of a periodic system and I encountered this error Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Do you have any suggestions for changes to avoid this error? I am attaching the submitted submit file and slurm.out file for your reference. Thanks.

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