[CP2K-user] [CP2K:19995] Re: Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

[Zac Smith]

No worries, I think that your suggestion are vey useful.

On Monday, March 4, 2024 at 2:59:32 AM UTC-5 Frederick Stein wrote:

> Dear Zac,
> Thank you for the files. Unfortunately, I am not familiar with TDDFPT in 
> CP2K and the execution stops right there. So, someone else will have to 
> jump in.
> Best,
> Frederick
>
> Zac Smith schrieb am Montag, 4. März 2024 um 04:02:39 UTC+1:
>
>>
>> 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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