[CP2K-user] [CP2K:19996] Re: Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

[Zac Smith]

Dear Jürg,
Thank you for the suggestion.The modification to increase the truncation 
radius to 4 A worked, and the calculations started running. Can you tell me 
how to determine the increase of the truncation radius to 4 A? 


Have a good day
Zac

On Monday, March 4, 2024 at 5:45:25 AM UTC-5 Jürg Hutter wrote:

> 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Zac 
> Smith <qingxi... 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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