[CP2K-user] [CP2K:18136] Re: Segmentation fault with Hirshfeld CDFT

[Leili Rassouli]

Dear Chris,
Thanks for your reply. 
Finally, I need to apply 7 constraints. The energy calculation with seven 
constraints has been tested, and it worked fine. However, the final spins 
in Hirshfeld analysis are not quite what I have defined as constraints. The 
files related to this calculation are attached.
I read the " Electron and Hole Mobilities in Bulk Hematite from Spin- 
Constrained Density Functional Theory" paper by Christian S. Ahart, Kevin 
M. Rosso, and Jochen Blumberger. And it seems they employed 2 constraints 
for geometry optimization using cDFT. I am not sure why it doesn't work for 
my case. 
As you requested, I have attached the xyz file.
Thank you so much for your assistance, I really appreciate it. 
Please let me know if you need any other information.
Lili

On Friday, December 2, 2022 at 9:05:52 AM UTC-5 uca... at ucl.ac.uk wrote:

> Hi Lili,
>
> I had a look at your input files and the issue is likely related to the 
> use of 2 constraints (your unsuccessful job) instead of 1 constraint (your 
> successful job). Optimising multiple constraints is very challenging, and 
> therefore this has not been tested extensively.
>
> If you provide your structure 'ex1-geo.xyz' then I can check your job and 
> perhaps implement a bug fix if needed.
>
> Regards,
> Chris 
>
> On Thursday, 1 December 2022 at 23:13:27 UTC rassoul... at gmail.com wrote:
>
>> Dear all, 
>> I am using 2022.1 version of cp2k. But I have the same problem as Chris. 
>> I want to optimize the geometry of a periodic system using cDFT. I received 
>> Segmentation fault error ("Program received signal SIGSEGV: Segmentation 
>> fault - invalid memory reference.") with Hirshfeld constraints. Same as 
>> Chris, it is sensitive to the combinations of atoms I use in &ATOM_GROUP. 
>> In my case, it only works fine for one combination of atoms and not any 
>> other combinations. The input and output files for the successful and 
>> unsuccessful jobs are attached. Only the ATOM GROUP in the input files was 
>> altered.
>> I Changed the number of nodes, cores, and memory, but it didn't solve the 
>> problem. 
>> Any advice or tips on how to solve this issue would be greatly valued.
>> Best regards,
>> Lili
>>
>> On Tuesday, March 31, 2020 at 12:21:31 PM UTC-4 uca... at ucl.ac.uk wrote:
>>
>>> This bug has now been fixed in the latest development version of CP2K. 
>>> See https://github.com/cp2k/cp2k/issues/847
>>>
>>>
>>>
>>> On Thursday, 19 March 2020 18:31:58 UTC, Chris Ahart wrote:
>>>>
>>>> Dear all,
>>>>
>>>> When performing CDFT with Hirshfeld I am getting the following error: 
>>>> "Program received signal SIGSEGV: Segmentation fault - invalid memory 
>>>> reference." This appears to be an issue reported previously (
>>>> https://github.com/cp2k/cp2k/issues/560), however I am encountering it 
>>>> again in CP2K 7.1. This error occurs on both my local machine and on a 
>>>> cluster.
>>>>
>>>> I have found this error to be sensitive to the system and to the atoms 
>>>> included in &ATOM_GROUP, as for certain combinations of atoms CP2K runs 
>>>> while with other combinations it crashes. Becke constraint runs in all 
>>>> cases, so this is isolated to Hirshfeld. I have attached two example input 
>>>> and output files, one with an atom combination that runs while another 
>>>> which fails. I have confirmed that Hirshfeld runs for the input files 
>>>> included in the CP2K CDFT tutorial.
>>>>
>>>> Any guidance or insight to resolve this problem would be greatly 
>>>> appreciated.
>>>>
>>>> Thank you for your help and time.
>>>>
>>>> Regards,
>>>> Chris
>>>>
>>>

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